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3-Indoleformic acid(CAS No. 771-50-6)

3-Indoleformic acid C9H7NO2 (cas 771-50-6) Molecular Structure

771-50-6 Structure

Identification and Related Records

【Name】
3-Indoleformic acid
【Iupac name】
1H-indole-3-carboxylic acid
【CAS Registry number】
771-50-6
【Synonyms】
1H-indole-3-carboxylate
Indole-3-carboxylic acid
1H-Indole-3-carboxylic acid
3-Indole carboxylic acid
3-Indolecarboxylic acid
Indole-3-carboxylicacid
formic acid/methanoic acid
3-Carboxyindole
【EINECS(EC#)】
212-231-6
【Molecular Formula】
C9H7NO2 (Products with the same molecular formula)
【Molecular Weight】
161.15738
【Inchi】
InChI=1S/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12)
【InChIKey】
KMAKOBLIOCQGJP-UHFFFAOYSA-N
【Canonical SMILES】
C1=CC=C2C(=C1)C(=CN2)C(=O)O
【MOL File】
771-50-6.mol

Chemical and Physical Properties

【Appearance】
off white crystals
【Density】
1.408 g/cm3
【Melting Point】
230-235℃
【Boiling Point】
419.6 °C at 760 mmHg
【Flash Point】
207.6 °C
【Water】
SOLVENT
【Solubilities】
SOLVENT
【Computed Properties】
Molecular Weight:161.15738 [g/mol]
Molecular Formula:C9H7NO2
XLogP3:2
H-Bond Donor:2
H-Bond Acceptor:2
Rotatable Bond Count:1
Tautomer Count:3
Exact Mass:161.047678
MonoIsotopic Mass:161.047678
Topological Polar Surface Area:53.1
Heavy Atom Count:12
Formal Charge:0
Complexity:193
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:2
Feature 3D Donor Count:1
Feature 3D Anion Count:1
Feature 3D Cation Count:1
Feature 3D Ring Count:2
Effective Rotor Count:1
Conformer Sampling RMSD:0.4
CID Conformer Count:2

Safety and Handling

【Hazard Codes】
Xn:Harmful
【Risk Statements】
R21/22;R36/37/38
【Safety Statements 】
S26;S36/37/39
【HazardClass】
IRRITANT
【Hazard Note】

Irritant

【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

【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 .

Supplier Location

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