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Home> Encyclopedia >   /  Organic Acid  /  Pharmaceutical Intermediates  /  Organic Intermediates  /  Organic Intermediate  /  Pharmaceuticals and Biochemicals
3-Indoleformic acid structure
3-Indoleformic acid structure

3-Indoleformic acid

Iupac Name:1H-indole-3-carboxylic acid
CAS No.:771-50-6
Molecular Weight:161.16
1. Names and Identifiers
1.1 Name
3-Indoleformic acid
1.2 Synonyms

1H-Indole-3-carboxylic acid 98% e-3-carboxyL Indole-3-carboxylic INDOLE-3-CARBOXYLIC ACID pure Indole-3-carboxylic acid (8CI) Indole-3-carboxylic acid ,99% INDOLE-3-CARBOXYLIC ACID(I3CA) Indole-3-CarboxylicA

1.3 CAS No.
771-50-6
1.4 CID
69867
1.5 EINECS(EC#)
212-231-6
1.6 Molecular Formula
C9H7NO2 (isomer)
1.7 Inchi
InChI=1S/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12)
1.8 InChkey
KMAKOBLIOCQGJP-UHFFFAOYSA-N
1.9 Canonical Smiles
C1=CC=C2C(=C1)C(=CN2)C(=O)O
1.10 Isomers Smiles
C1=CC=C2C(=C1)C(=CN2)C(=O)O
2. 3D Conformer
3. Properties
3.1 Density
1.408
3.2 Melting Point
230-235℃
3.3 Boiling Point
419.6 °C at 760 mmHg
3.4 Refractive Index
1.5050 (estimate)
3.5 Flash Point
207.6 °C
3.6 Appearance
off white crystals
3.7 Chemical Properties
light beige powder
3.8 Color/Form
Powder
3.9 Physical
Solid
3.10 Solubility
SOLVENT
4. Use and Manufacturing
4.1 Definition
ChEBI: An indole-3-carboxylic acid carrying a carboxy group at position 3. 3-Indoleformic acid Preparation Products And Raw materials Preparation Products
4.2 GHS Classification
Signal: Warning
GHS Hazard Statements
Aggregated GHS information provided by 8 companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]
H312 (25%): Harmful in contact with skin [Warning Acute toxicity, dermal]
H315 (87.5%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (87.5%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (75%): 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, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501
5. Safety and Handling
5.1 Hazard Codes
Xn
5.2 Risk Statements
R21/22;R36/37/38
5.3 Safety Statements
S26;S36/37/39
5.4 HazardClass
IRRITANT
5.5 Safety

Safety Information of Indole-3-carboxylic acid (771-50-6):
Hazard Codes:?HarmfulXn,IrritantXi
Hazard Note: Irritant
Risk Statements: 36/37/38-21/22
36/37/38: Irritating to eyes, respiratory system and skin
21/22: Harmful in contact with skin and if swallowed
Safety Statements: 22-24/25-36/37/39-26
22: Do not breathe dust
24/25: Avoid contact with skin and eyes
36/37/39: Wear suitable protective clothing, gloves and eye/face protection
26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
WGK Germany: 3
RTECS: NK7882892

5.6 Specification

? Indole-3-carboxylic acid (771-50-6) is light beige?powder, known as?1H-Indole-3-carboxylic acid ;?3-Indolecarboxylic acid ; 3-Indolylcarboxylic acid ; Acide 1H-indole-3-carboxylique ; Indole-3-carboxylicacid .?It is incompatible with?strong oxidizing agents, strong reducing agents, strong acids, strong bases, bases. When heated to decomposition, it yields?Nitrogen oxides, Carbon monoxide , Carbon dioxide . Indole-3-carboxylic acid (771-50-6) is mainly used?for the synthesis of Tropisetron .

6. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H315 Causes skin irritation

H319 Causes serious eye irritation

H335 May cause respiratory irritation

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

9. Computational chemical data
  • Molecular Weight:161.16g/mol
  • Molecular Formula:C9H7NO2
  • Compound Is Canonicalized:True
  • XLogP3-AA:2
  • Exact Mass:161.048
  • Monoisotopic Mass:161.048
  • Complexity:193
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:53.1A^2
  • Heavy Atom Count:12
  • 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: AAADcYByMAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHgAQCAAADAjBngQ8yPLJkgCo AzT3TACCgCA1AiAI2aE4bNgIJvrAlZGEcYhm0AHI2ce8yOCOgAAAAAACAAAAAAAAAAQAAAAAAAAA AA==
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