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Indole-5-carboxylic acid(CAS No. 1670-81-1)

Indole-5-carboxylic acid C9H7NO2 (cas 1670-81-1) Molecular Structure

1670-81-1 Structure

Identification and Related Records

【Name】
Indole-5-carboxylic acid
【Iupac name】
1H-indole-5-carboxylic acid
【CAS Registry number】
1670-81-1
【Synonyms】
1H-indole-5-carboxylate
1H-indole-5-carboxylic acid
5-Indolecarboxylic acid
【EINECS(EC#)】
216-799-6
【Molecular Formula】
C9H7NO2 (Products with the same molecular formula)
【Molecular Weight】
161.16
【Inchi】
InChI=1/C9H7NO2/c11-9(12)7-1-2-8-6(5-7)3-4-10-8/h1-5,10H,(H,11,12)
【Canonical SMILES】
C1=CC2=C(C=CN2)C=C1C(=O)O
【MOL File】
1670-81-1.mol

Chemical and Physical Properties

【Appearance】
light beige to yellow powder
【Density】
1.408 g/cm3
【Melting Point】
207-212℃
【Boiling Point】
419.6 oC at 760 mmHg
【Vapour】
8.6E-08mmHg at 25°C
【Flash Point】
207.6 oC
【Stability】
Stable under normal temperatures and pressures.
【HS Code】
29339990
【Storage temp】
?20°C
【Computed Properties】
Molecular Weight:161.15738 [g/mol]
Molecular Formula:C9H7NO2
XLogP3:1.5
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
【Safety】

Safety Information of Indole-5-carboxylic acid (CAS NO.1670-81-1):
Hazard Codes:?HarmfulXn,IrritantXi
Risk Statements: 36/37/38-21/22?
R21/22:Harmful in contact with skin and if swallowed.?
R36/37/38:Irritating to eyes, respiratory system and skin.
Safety Statements: 22-24/25-36/37/39-26?
S22:Do not breathe dust.?
S24/25:Avoid contact with skin and eyes.?
S36/37/39:Wear suitable protective clothing, gloves and eye/face protection.?
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
WGK Germany: 3
HazardClass: IRRITANT

【Specification】

?Indole-5-carboxylic acid (CAS NO.1670-81-1), its Synonyms are 2,3-Benzopyrrole-5-carboxylic acid ; 1H-indole-5-carboxylate ; 1H-indole-5-carboxylic acid ; 5-Indolecarboxylic acid .

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