CAS 28899-75-4 7-Chloro-1H-indole-2-carboxylic acid (HCID 120087)

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Basic information

CAS: 28899-75-4
Standard SMILES: O=C(O)c1cc2cccc(Cl)c2[nH]1
InChIKey: NVKAHBFPKVINGE-UHFFFAOYSA-N
Molecular formula: C9H6ClNO2
Average molar mass: 195.605 g/mol
Monoisotopic mass: 195.00870611

Names & identifiers

Preferred name: 7-Chloro-1H-indole-2-carboxylic acid
IUPAC: 7-Chloro-1H-indole-2-carboxylic acid
English name: 7-chloro-1H-indole-2-carboxylic acid
Molecular formula: C9H6ClNO2
Molecular weight: 195.6

Names & synonyms

7-Chloroindole-2-carboxylic acid1H-Indole-2-carboxylic acid, 7-chloro-7-Chloro-1H-indole-2-carboxylic acid7-chloro-1H-indole-2-carboxylic acid(SALTDATA: FREE)

Database identifiers

CAS: 28899-75-4
PubChem CID: 120087
DTXSID: DTXSID40183088
ChEMBL: CHEMBL430815
EC Number: 249-296-5
Nikkaji: J286.476B

Properties

Physicochemical properties

Boiling point: 449.7 · 449.7±25.0 °C(Predicted)
Density: 1.548 · 1.548±0.06 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
pka: 4.23 · 4.23±0.30(Predicted)
form: solid
Appearance: White to off-white Solid
InChI: InChI=1S/C9H6ClNO2/c10-6-3-1-2-5-4-7(9(12)13)11-8(5)6/h1-4,11H,(H,12,13)
InChIKey: NVKAHBFPKVINGE-UHFFFAOYSA-N
SMILES: N1C2=C(C=CC=C2Cl)C=C1C(O)=O
UNSPSC Code: 12352106 · 12352106
NACRES: 21 · NA.21
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335-H302
Precautionary statements: 264 · P264-P270-P301+P312-P330-P501-P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
WGK Germany: 3 · WGK 3
HazardClass: IRRITANT
HS Code: 2933998090 · 2933998090
Storage Class: 11 · 11 - Combustible Solids

Safety & regulation

Safety data

wgk: WGK 3
hs_code: 2933998090
Signal word: Warning
Symbol(GHS): GHS07
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
Hazard statements: H315-H319-H335-H302
Precautionary statements: P264-P270-P301+P312-P330-P501-P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P