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3-Methylanthranilic acid structure
3-Methylanthranilic acid structure

3-Methylanthranilic acid

Iupac Name:2-amino-3-methylbenzoic acid
CAS No.:4389-45-1
Molecular Weight:151.165
1. Names and Identifiers
1.1 Name
3-Methylanthranilic acid
1.2 Synonyms

2-AMINO-3-METHYLBENZOIC ACID 2-Amino-3-Methylbenzoic acid 3-Methyl-2-Aminobenzoic acid 2-AMINO-M-TOLUIC ACID 3-Methyl-2-aminobenzoic 3-Methyl-2-aminobenzoic acid 3-Methylanthranilic Acid Amino-M-ToluicAcid(Cooh=1) Benzoic acid, 2-amino-3-methyl- Benzoic acid, 2-amino-3-methyl- (9CI) m-Toluic acid, 2-amino- NSC 16049

1.3 CAS No.
4389-45-1
1.4 CID
78101
1.5 EINECS(EC#)
224-505-2
1.6 Molecular Formula
C8H9NO2 (isomer)
1.7 Inchi
InChI=1S/C8H9NO2/c1-5-3-2-4-6(7(5)9)8(10)11/h2-4H,9H2,1H3,(H,10,11)
1.8 InChkey
WNAJXPYVTFYEST-UHFFFAOYSA-N
1.9 Canonical Smiles
CC1=C(C(=CC=C1)C(=O)O)N
1.10 Isomers Smiles
CC1=C(C(=CC=C1)C(=O)O)N
2. Properties
3.1 Density
1.254
3.1 Melting point
173-177℃
3.1 Boiling point
315.1°Cat760mmHg
3.1 Refractive index
1.618
3.1 Flash Point
144.4°C
3.1 Precise Quality
151.06300
3.1 PSA
63.32000
3.1 logP
1.85660
3.1 Appearance
pink to grey-brown crystalline powder
3.2 Chemical Properties
pink to grey-brown crystalline powder 3-Methylanthranilic acidSupplier
3.3 Color/Form
Powder
3.4 pKa
5.01±0.10(Predicted)
3.5 Water Solubility
Very soluble
3.6 Stability
Stable at room temperature in closed containers under normal storage and handling conditions.
3.7 StorageTemp
Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.
3. Use and Manufacturing
4.1 GHS Classification
Signal: Warning
GHS Hazard Statements
Aggregated GHS information provided by 30 companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

H302 (83.33%): Harmful if swallowed [Warning Acute toxicity, oral]
H315 (23.33%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (23.33%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (16.67%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown.

Precautionary Statement Codes
P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
4.2 Storage
Ambient temperatures.
4. Safety and Handling
5.1 Symbol
GHS07;
5.1 Hazard Codes
Xi
5.1 Signal Word
Warning
5.1 Risk Statements
R36/37/38
5.1 Safety Statements
S24/25
5.1 Hazard Class
IRRITANT
5.1 Hazard Declaration
H302
5.1 WGK Germany
3
5.1 Safety

Safety Information about 3-Methylanthranilic acid (CAS NO.4389-45-1):
Hazard Codes:?HarmfulXn,Xi
Risk Statements: 22-36/37/38
R22: Harmful if swallowed.?
R36/37/38: Irritating to eyes, respiratory system and skin.
Safety Statements: 24/25-36-26
S24/25: Avoid contact with skin and eyes.?
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.?
S36: Wear suitable protective clothing.
WGK Germany: 3
F: 10
Hazard Note: Irritant
HazardClass: IRRITANT

5.2 Specification

General Information: As in any fire, wear a self-contained breathing apparatus in pressure-demand, MSHA/NIOSH (approved or equivalent), and full protective gear. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion.
Extinguishing Media: In case of fire, use water, dry chemical, chemical foam, or alcohol-resistant foam.
Handling: Wash thoroughly after handling. Remove contaminated clothing and wash before reuse. Avoid contact with eyes, skin, and clothing. Avoid ingestion and inhalation.
Storage: Store in a cool, dry place. Keep container closed when not in use.

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

Response

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell.

P330 Rinse mouth.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

9. Computational chemical data
  • Molecular Weight:151.165g/mol
  • Molecular Formula:C8H9NO2
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:151.063328530
  • Monoisotopic Mass:151.063328530
  • Complexity:158
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:63.3
  • Heavy Atom Count:11
  • 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
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