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Home> Encyclopedia > Hot Product Listed 3   > 3-Methylindole
83-34-1 structure

3-Methylindole

Iupac Name:3-methyl-1H-indole
CAS No.:83-34-1
EINECS(EC#): 201-471-7
Molecular Weight:131.178
Molecular Formula:C9H9N (isomer)
Properties
Appearance
white or slightly brown platelets
Density
1.11
Melting Point
95-98℃
Boiling Point
265-266℃ (755 mmHg)
Refractive Index
1.5666 (100 C)
Flash Point
132℃
Solubility
0.45 g/L
Color/Form
LEAVES FROM PETROLEUM ETHER; WHITE-BROWN SCALES
White crystalline substance, browning upon aging.
Other physical and chemical properties
Solid
Stability
Stable, but light-sensistive. Stench! Incompatible with strong oxidizing agents, strong acids, acid ahydrides, acid chlorides. Combustible.
HS Code
29339920
Storage temp
Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.
Spectral properties
MAX ABSORPTION (ALCOHOL): 223 NM (LOG E= 4.51), 281 NM (LOG E= 3.80), 290 NM (LOG E= 3.94)
IR: 3823 (Sadtler Research Laboratories Prism Collection)
UV: 5-172 (Organic Electronic Spectral Data, Phillips et al, John Wiley & Sons, New York)
NMR: 231 (Varian Associates NMR Spectra Catalogue)
MASS: 277 (National Bureau of Standards EPA-NIH Mass Spectra Data Base, NSRDS-NBS-63)
Safety and Handling
Hazard Codes
Xi
Risk Statements
R36/37/38
Safety Statements
S26;S36
Toxicity

CHEMICAL IDENTIFICATION

RTECS NUMBER :
NM0350000
CHEMICAL NAME :
Indole, 3-methyl-
CAS REGISTRY NUMBER :
83-34-1
LAST UPDATED :
199701
DATA ITEMS CITED :
10
MOLECULAR FORMULA :
C9-H9-N
MOLECULAR WEIGHT :
131.19
WISWESSER LINE NOTATION :
T56 BMJ D1

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
3450 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
FCTXAV Food and Cosmetics Toxicology. (London, UK) V.1-19, 1963-81. For publisher information, see FCTOD7. Volume(issue)/page/year: 14,863,1976
TYPE OF TEST :
LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
470 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
AECTCV Archives of Environmental Contamination and Toxicology. (Springer-Verlag New York, Inc., Service Center, 44 Hartz Way, Secaucus, NJ 070944) V.1- 1973- Volume(issue)/page/year: 14,111,1985
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
175 mg/kg
TOXIC EFFECTS :
Liver - other changes Kidney, Ureter, Bladder - other changes Blood - other changes
REFERENCE :
FCTXAV Food and Cosmetics Toxicology. (London, UK) V.1-19, 1963-81. For publisher information, see FCTOD7. Volume(issue)/page/year: 14,863,1976
TYPE OF TEST :
LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE :
Subcutaneous
SPECIES OBSERVED :
Amphibian - frog
DOSE/DURATION :
1 gm/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
85KYAH "Merck Index; an Encyclopedia of Chemicals, Drugs, and Biologicals", 11th ed., Rahway, NJ 07065, Merck & Co., Inc. 1989 Volume(issue)/page/year: 11,1354,1989
TYPE OF TEST :
LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE :
Parenteral
SPECIES OBSERVED :
Amphibian - frog
DOSE/DURATION :
435 mg/kg
TOXIC EFFECTS :
Behavioral - altered sleep time (including change in righting reflex) Lungs, Thorax, or Respiration - respiratory depression
REFERENCE :
JPETAB Journal of Pharmacology and Experimental Therapeutics. (Williams & Wilkins Co., 428 E. Preston St., Baltimore, MD 21202) V.1- 1909/10- Volume(issue)/page/year: 19,307,1922
TYPE OF TEST :
LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Mammal - domestic
DOSE/DURATION :
300 mg/kg
TOXIC EFFECTS :
Lungs, Thorax, or Respiration - chronic pulmonary edema
REFERENCE :
FCTXAV Food and Cosmetics Toxicology. (London, UK) V.1-19, 1963-81. For publisher information, see FCTOD7. Volume(issue)/page/year: 14,863,1976
TYPE OF TEST :
LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Mammal - cattle
DOSE/DURATION :
200 mg/kg
TOXIC EFFECTS :
Lungs, Thorax, or Respiration - emphysema Lungs, Thorax, or Respiration - chronic pulmonary edema
REFERENCE :
FCTXAV Food and Cosmetics Toxicology. (London, UK) V.1-19, 1963-81. For publisher information, see FCTOD7. Volume(issue)/page/year: 14,863,1976
TYPE OF TEST :
LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Mammal - cattle
DOSE/DURATION :
60 mg/kg
TOXIC EFFECTS :
Lungs, Thorax, or Respiration - emphysema Lungs, Thorax, or Respiration - chronic pulmonary edema
REFERENCE :
FCTXAV Food and Cosmetics Toxicology. (London, UK) V.1-19, 1963-81. For publisher information, see FCTOD7. Volume(issue)/page/year: 14,863,1976 *** NIOSH STANDARDS DEVELOPMENT AND SURVEILLANCE DATA *** NIOSH OCCUPATIONAL EXPOSURE SURVEY DATA : NOES - National Occupational Exposure Survey (1983) NOES Hazard Code - E0419 No. of Facilities: 21 (estimated) No. of Industries: 1 No. of Occupations: 1 No. of Employees: 83 (estimated) No. of Female Employees: 83 (estimated)
Sensitive
Light Sensitive
Cleanup Methods
CHEM SCRUBBING SYSTEMS ARE ATTRACTIVE FOR CONTINUOUSLY HANDLING LARGE VOL OF GAS CONTAINING VERY LOW CONCN OF POTENT ODORANTS. THESE SYSTEMS USUALLY FUNCTION BY OXIDN OF THE ODORANT. THE ODOR CONTROL OF SKATOLE IS DISCUSSED FOR EACH OF THE OXIDIZERS: NAOCL, CL2, KMNO4, AND O3.
TWO TYPES OF AIR WASHERS, CROSS-CURRENT AND COUNTERCURRENT, WERE INSTALLED IN THE VENTILATION OF THE EXHAUST SYSTEM IN LIVESTOCK AND POULTRY FARMS, TO DEODORIZE THE AIR. ACTIVATED SLUDGE FROM A SEWAGE PLANT WAS ADDED TO THE CIRCULATING WATER. WASH WATER SAMPLES CONTAINED SKATOLE.
Specification

The 3-Methylindole, with the CAS registry number 83-34-1, has the IUPAC name of 3-methyl-1H-indole. For being a kind of white or slightly brown platelets with irritating odour, it is sensitive to light, and is stable chemically while incompatible with strong oxidizing agents, strong acids, acid ahydrides, acid chlorides. combustible. Besides, its product categories are including IndoleDerivative; Pyrroles & Indoles; Indoles; Simple Indoles; Pyrroles & Indoles.

The characteristics of this chemical are as follows: (1)ACD/LogP: 2.60; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.6; (4)ACD/LogD (pH 7.4): 2.6; (5)ACD/BCF (pH 5.5): 55.96; (6)ACD/BCF (pH 7.4): 55.96; (7)ACD/KOC (pH 5.5): 620.53; (8)ACD/KOC (pH 7.4): 620.54; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 4.93; (13)Index of Refraction: 1.654; (14)Molar Refractivity: 43.35 cm3; (15)Molar Volume: 118.1 cm3; (16)Polarizability: 17.18 ×10-24 cm3; (17)Surface Tension: 46.4 dyne/cm; (18)Density: 1.11 g/cm3; (19)Flash Point: 112.5 °C; (20)Enthalpy of Vaporization: 48.28 kJ/mol; (21)Boiling Point: 265.1 °C at 760 mmHg; (22)Vapour Pressure: 0.0153 mmHg at 25°C; (23)Exact Mass: 131.073499; (24)MonoIsotopic Mass: 131.073499; (25)Topological Polar Surface Area: 15.8; (26)Heavy Atom Count: 10; (27)Complexity: 122.

The production method is as below: This is the industrial way, firstly heat the propionaldehyde and the phenylhydrazine to remove water molecules to obtain the propylal phenylhydrazone; Next heat it with zinc chloride or sulfuric acid to remove the ammonia molecular and finally you could get 3-Methylindole.

As to its usage, it is widely applied in many ways. For being a kind of good fixative, this chmeical is usually used in the floral essences and could also be used to obtain good natural animal perfume with other chemical; And it could be used in the food essence like grape, sweet fruit and nut; Beside all these, it could be used as the organic synthesis reagent and the biochemical reagents.?

When you are dealing with this chemical, you should be very careful. For being a kind of irritant chemical, it is irritating to eyes, respiratory system and skin and may cause inflammation to the skin or other mucous membranes. Therefore, you should wear suitable protective clothing, and avoid contacting with skin and eyes. If in case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

Additionally, you could convert the following datas into the molecular structure:
(1)Canonical SMILES: CC1=CNC2=CC=CC=C12
(2)InChI: InChI=1S/C9H9N/c1-7-6-10-9-5-3-2-4-8(7)9/h2-6,10H,1H3
(3)InChIKey: ZFRKQXVRDFCRJG-UHFFFAOYSA-N?

Below are the toxicity information of this chemical:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
cattle LDLo intravenous 60mg/kg (60mg/kg) LUNGS, THORAX, OR RESPIRATION: EMPHYSEMA

LUNGS, THORAX, OR RESPIRATION: CHRONIC PULMONARY EDEMA
Food and Cosmetics Toxicology. Vol. 14, Pg. 863, 1976.
cattle LDLo oral 200mg/kg (200mg/kg) LUNGS, THORAX, OR RESPIRATION: EMPHYSEMA

LUNGS, THORAX, OR RESPIRATION: CHRONIC PULMONARY EDEMA
Food and Cosmetics Toxicology. Vol. 14, Pg. 863, 1976.
domestic animals - goat/sheep LDLo oral 300mg/kg (300mg/kg) LUNGS, THORAX, OR RESPIRATION: CHRONIC PULMONARY EDEMA Food and Cosmetics Toxicology. Vol. 14, Pg. 863, 1976.
frog LDLo parenteral 435mg/kg (435mg/kg) BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX)

LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION
Journal of Pharmacology and Experimental Therapeutics. Vol. 19, Pg. 307, 1922.
frog LDLo subcutaneous 1gm/kg (1000mg/kg) ? "Merck Index; an Encyclopedia of Chemicals, Drugs, and Biologicals", 11th ed., Rahway, NJ 07065, Merck & Co., Inc. 1989Vol. 11, Pg. 1354, 1989.
mouse LD50 intraperitoneal 175mg/kg (175mg/kg) LIVER: OTHER CHANGES

KIDNEY, URETER, AND BLADDER: OTHER CHANGES

BLOOD: OTHER CHANGES
Food and Cosmetics Toxicology. Vol. 14, Pg. 863, 1976.
mouse LDLo oral 470mg/kg (470mg/kg) ? Archives of Environmental Contamination and Toxicology. Vol. 14, Pg. 111, 1985.
?
rat LD50 oral 3450mg/kg (3450mg/kg) ? Food and Cosmetics Toxicology. Vol. 14, Pg. 863, 1976.

Octanol/Water Partition Coefficient
LogP= 2.60
Report

The 3-Methylindole, with the CAS registry number 83-34-1, has the IUPAC name of 3-methyl-1H-indole. For being a kind of white or slightly brown platelets with irritating odour, it is sensitive to light, and is stable chemically while incompatible with strong oxidizing agents, strong acids, acid ahydrides, acid chlorides. combustible. Besides, its product categories are including IndoleDerivative; Pyrroles & Indoles; Indoles; Simple Indoles; Pyrroles & Indoles.

The characteristics of this chemical are as follows: (1)ACD/LogP: 2.60; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.6; (4)ACD/LogD (pH 7.4): 2.6; (5)ACD/BCF (pH 5.5): 55.96; (6)ACD/BCF (pH 7.4): 55.96; (7)ACD/KOC (pH 5.5): 620.53; (8)ACD/KOC (pH 7.4): 620.54; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 4.93; (13)Index of Refraction: 1.654; (14)Molar Refractivity: 43.35 cm3; (15)Molar Volume: 118.1 cm3; (16)Polarizability: 17.18 ×10-24 cm3; (17)Surface Tension: 46.4 dyne/cm; (18)Density: 1.11 g/cm3; (19)Flash Point: 112.5 °C; (20)Enthalpy of Vaporization: 48.28 kJ/mol; (21)Boiling Point: 265.1 °C at 760 mmHg; (22)Vapour Pressure: 0.0153 mmHg at 25°C; (23)Exact Mass: 131.073499; (24)MonoIsotopic Mass: 131.073499; (25)Topological Polar Surface Area: 15.8; (26)Heavy Atom Count: 10; (27)Complexity: 122.

The production method is as below: This is the industrial way, firstly heat the propionaldehyde and the phenylhydrazine to remove water molecules to obtain the propylal phenylhydrazone; Next heat it with zinc chloride or sulfuric acid to remove the ammonia molecular and finally you could get 3-Methylindole.

As to its usage, it is widely applied in many ways. For being a kind of good fixative, this chmeical is usually used in the floral essences and could also be used to obtain good natural animal perfume with other chemical; And it could be used in the food essence like grape, sweet fruit and nut; Beside all these, it could be used as the organic synthesis reagent and the biochemical reagents.?

When you are dealing with this chemical, you should be very careful. For being a kind of irritant chemical, it is irritating to eyes, respiratory system and skin and may cause inflammation to the skin or other mucous membranes. Therefore, you should wear suitable protective clothing, and avoid contacting with skin and eyes. If in case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

Additionally, you could convert the following datas into the molecular structure:
(1)Canonical SMILES: CC1=CNC2=CC=CC=C12
(2)InChI: InChI=1S/C9H9N/c1-7-6-10-9-5-3-2-4-8(7)9/h2-6,10H,1H3
(3)InChIKey: ZFRKQXVRDFCRJG-UHFFFAOYSA-N?

Below are the toxicity information of this chemical:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
cattle LDLo intravenous 60mg/kg (60mg/kg) LUNGS, THORAX, OR RESPIRATION: EMPHYSEMA

LUNGS, THORAX, OR RESPIRATION: CHRONIC PULMONARY EDEMA
Food and Cosmetics Toxicology. Vol. 14, Pg. 863, 1976.
cattle LDLo oral 200mg/kg (200mg/kg) LUNGS, THORAX, OR RESPIRATION: EMPHYSEMA

LUNGS, THORAX, OR RESPIRATION: CHRONIC PULMONARY EDEMA
Food and Cosmetics Toxicology. Vol. 14, Pg. 863, 1976.
domestic animals - goat/sheep LDLo oral 300mg/kg (300mg/kg) LUNGS, THORAX, OR RESPIRATION: CHRONIC PULMONARY EDEMA Food and Cosmetics Toxicology. Vol. 14, Pg. 863, 1976.
frog LDLo parenteral 435mg/kg (435mg/kg) BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX)

LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION
Journal of Pharmacology and Experimental Therapeutics. Vol. 19, Pg. 307, 1922.
frog LDLo subcutaneous 1gm/kg (1000mg/kg) ? "Merck Index; an Encyclopedia of Chemicals, Drugs, and Biologicals", 11th ed., Rahway, NJ 07065, Merck & Co., Inc. 1989Vol. 11, Pg. 1354, 1989.
mouse LD50 intraperitoneal 175mg/kg (175mg/kg) LIVER: OTHER CHANGES

KIDNEY, URETER, AND BLADDER: OTHER CHANGES

BLOOD: OTHER CHANGES
Food and Cosmetics Toxicology. Vol. 14, Pg. 863, 1976.
mouse LDLo oral 470mg/kg (470mg/kg) ? Archives of Environmental Contamination and Toxicology. Vol. 14, Pg. 111, 1985.
?
rat LD50 oral 3450mg/kg (3450mg/kg) ? Food and Cosmetics Toxicology. Vol. 14, Pg. 863, 1976.

Disposal Methods
SRP: At the time of review, criteria for land treatment or burial (sanitary landfill) disposal practices are subject to significant revision. Prior to implementing land disposal of waste residue (including waste sludge), consult with environmental regulatory agencies for guidance on acceptable disposal practices.
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

none

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

Precursor and Product
Computational chemical data
  • Molecular Weight:131.178g/mol
  • Molecular Formula:C9H9N
  • Compound Is Canonicalized:True
  • XLogP3-AA:2.6
  • Exact Mass:131.073
  • Monoisotopic Mass:131.073
  • Complexity:122
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:0
  • Topological Polar Surface Area:15.8A^2
  • Heavy Atom Count:10
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADccByAAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHAAQAAAADAjBHgQ+wPLJkACg AzRnRACCgCAxAiAI2aA4ZJgIIOLAkZGEIAhgkADIyAcQgMAOgAAAAAACAAAAAAAAAAQAAAAAAAAA AA==
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