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Indole-2-carboxylic acid(CAS No. 1477-50-5)

Indole-2-carboxylic acid C9H7NO2 (cas 1477-50-5) Molecular Structure

1477-50-5 Structure

Identification and Related Records

【Name】
Indole-2-carboxylic acid
【Iupac name】
1H-indole-2-carboxylic acid
【CAS Registry number】
1477-50-5
【Synonyms】
1H-Indole-2-carboxylic acid (9CI)
1H-indole-2-carboxylate
2-Carboxyindole
2-Indole carboxylic acid,methyl ester
2-Indolecarboxylic acid:Indole-2-carboxylic acid
indole-2-formic acid
Indole-2-carboxlicacid
1H-2-Indolecarboxylic acid
【EINECS(EC#)】
216-030-4
【Molecular Formula】
C9H7NO2 (Products with the same molecular formula)
【Molecular Weight】
161.16
【Inchi】
InChI=1/C9H7NO2/c11-9(12)8-5-6-3-1-2-4-7(6)10-8/h1-5,10H,(H,11,12)
【InChIKey】
HCUARRIEZVDMPT-UHFFFAOYSA-N
【Canonical SMILES】
C1=CC=C2C(=C1)C=C(N2)C(=O)O
【MOL File】
1477-50-5.mol

Chemical and Physical Properties

【Appearance】
Off-White crystal powder
【Density】
1.408 g/cm3
【Melting Point】
205-209℃
【Boiling Point】
419.6 °C at 760 mmHg
【Vapour】
8.6E-08mmHg at 25°C
【Flash Point】
207.6 °C
【Solubilities】
Very soluble
【Stability】
Stable under normal temperatures and pressures. Light sensitive.
【HS Code】
29339990
【Storage temp】
Store in a tightly closed container. Store in a cool, dry area away from incompatible substances.
【Computed Properties】
Molecular Weight:161.15738 [g/mol]
Molecular Formula:C9H7NO2
XLogP3:2.3
H-Bond Donor:2
H-Bond Acceptor:2
Rotatable Bond Count:1
Tautomer Count:6
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】
Xi: Irritant;Xn: Harmful;
【Risk Statements】
R36/37/38
【Safety Statements 】
S24/25
【HazardClass】
IRRITANT
【Hazard Note】

Irritant

【Safety】

Safety Information of Indole-2-carboxylic acid (CAS NO.1477-50-5):
Hazard Codes: XnHarmful,XiIrritant
Risk Statements: 36/37/38-21/22???
R36/37/38:Irritating to eyes, respiratory system and skin.?
R20/21:Harmful by inhalation and in contact with skin.
Safety Statements: 22-24/25
S22:Do not breathe dust.?
S24/25:Avoid contact with skin and eyes.
WGK Germany: 3
RTECS: NK7882812
Hazard Note: Irritant
HazardClass: IRRITANT
HS Code: 29339990

【Specification】

?Indole-2-carboxylic acid , its CAS NO. is 1477-50-5, the synonyms are 2-Carboxyindole ; 2-Indolecarboxylic acid ; 1H-Indole-2-carboxylic acid (9CI) .

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