3-Chloro-1-benzothiophene-2-carboxylic acid

HCID 307964

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Basic information

CAS: 21211-22-3
Standard SMILES: O=C(O)c1sc2ccccc2c1Cl
InChIKey: HJTMIYKPPPYDRJ-UHFFFAOYSA-N
Molecular formula: C9H5ClO2S
Average molar mass: 212.65 g/mol
Monoisotopic mass: 211.96987808

Names & identifiers

Preferred name: 3-Chloro-1-benzothiophene-2-carboxylic acid
IUPAC: 3-chloro-1-benzothiophene-2-carboxylic acid
English name: 3-Chlorobenzo[b]thiophene-2-carboxylic acid
Molecular formula: C9H5ClO2S
Molecular weight: 212.65

Names & synonyms

3-Chloro-1-benzothiophene-2-carboxylic acidRefChem:499617626-897-43-Chlorobenzo[b]thiophene-2-carboxylic acid21211-22-33-Chloro-benzo[b]thiophene-2-carboxylic acidMFCD000145793-chlorobenzothiophene-2-carboxylic acid3-chloro-benzo[b]thiophene carboxylic acid3-Chlorobenzo(b)thiophene-2-carboxylic acidNSC206632SR-03000000694-1

Show more names

AKOS B000001AKOS BBB/202AKOS AU36-M200ASISCHEM N48972BUTTPARK 30\06-07TIMTEC-BB SBB006950ART-CHEM-BB B0000013-CHLOROBENZO(B)THIOPHENE-2-CARBOXYLIC &3-chloro-2-benzothiophenecarboxylic acid

STK061928NSC 206632NSC-206632SY049564Benzo[b]thiophene-2-carboxylic acid, 3-chloro-3-CHLOROBENZO[B]THIOPHENE-2-CARBOXYLICACID3-Chloro-benzo[b]thiophene-2-carboxylicacidCBMicro_009255

Database identifiers

CAS: 21211-22-3
PubChem CID: 307964
DTXSID: DTXSID10308665
ChEMBL: CHEMBL1318391
EC Number: 626-897-4
Nikkaji: J267.198K

Properties

Computed structural properties

XLogP: 3.4
Topological polar surface area: 65.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 13
Formal charge: 0
Complexity: 222

Physicochemical properties

Melting point: 268 · 268-272 °C(lit.)
Boiling point: 395.1 · 395.1±22.0 °C(Predicted)
Density: 1.546 · 1.546±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
form: powder to crystal
pka: 2.27 · 2.27±0.30(Predicted)
color: White to Light yellow
BRN: 1425602 · 1425602
InChI: 1S/C9H5ClO2S/c10-7-5-3-1-2-4-6(5)13-8(7)9(11)12/h1-4H,(H,11,12)
InChIKey: HJTMIYKPPPYDRJ-UHFFFAOYSA-N
SMILES: OC(=O)c1sc2ccccc2c1Cl
CAS DataBase Reference: 21211 · 21211-22-3(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302
Precautionary statements: 264 · P264-P270-P301+P312-P501
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xn,Xi
Risk Statements: 22 · 22
Safety Statements: 26 · 26-36
WGK Germany: 3 · 3
HazardClass: IRRITANT
HS Code: 29349990 · 29349990
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 Oral · Acute Tox. 4 Oral

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (87%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (87%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
hs_code: 29349990
risk_code: 22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn,Xi
safety_code: 26-36
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
Hazard statements: H302
Hazard Classifications: Acute Tox. 4 Oral
Precautionary statements: P264-P270-P301+P312-P501

Chemistry & industry

Applications · 1 item

Uses3-Chloro-benzo[b]thiophene-2-carboxylic acid may be used in the synthesis of the following:5-(3-chlorobenzo[b]thiophen-2-yl)-1,3,4-thiadiazol-2-ylamine via condensation with thiosemicarbazide in the presence of POCl32-benzo[b]thiophen-2-yl-6-methylbenzo[d][1;3]oxazi-4-one via reaction with 2-amino-5-methyl-benzoic acid in the presence of carbonyl diimidazole