4-Chlorobenzo(b)thiophene-2-carboxylic Acid

HCID 3854516

Notes Reactions

Completing data — usually done within a minute

Substructure search Find similar structures

Basic information

CAS: 23967-57-9
Standard SMILES: O=C(O)c1cc2c(Cl)cccc2s1
InChIKey: IPAXPERGAMNMIJ-UHFFFAOYSA-N
Molecular formula: C9H5ClO2S
Average molar mass: 212.65 g/mol
Monoisotopic mass: 211.9698783

Names & identifiers

Preferred name: 4-Chlorobenzo(b)thiophene-2-carboxylic Acid
IUPAC: 4-chloro-1-benzothiophene-2-carboxylic acid

Names & synonyms

4-Chlorobenzo[b]thiophene-2-carboxylic acid4-Chlorobenzo(b)thiophene-2-carboxylic AcidRefChem:521946671-687-84-chloro-1-benzothiophene-2-carboxylic acid4-chlorobenzothiophene-2-carboxylic Acid4-chloro-benzo[b]thiophene-2-carboxylic acidMFCD06655155Benzo[b]thiophene-2-carboxylic acid, 4-chloro-2-carboxy-4-chlorobenzo[b]thiophene4-chlorobenzothiophene-2-carboxylate4-Chlorobenzo[b]thiophene-2-carboxylicacid

Show more names

CS-0042145AN-584/43484538Brexpiprazole Impurity 194-CHLORO BENZO[B]THIOPHENE-2-CARBOXYLIC ACIDAM803569SCHEMBL699799SCHEMBL29485573IPAXPERGAMNMIJ-UHFFFAOYSA-N

Database identifiers

CAS: 23967-57-9
PubChem CID: 3854516
EC Number: 671-687-8
Nikkaji: J2.971.586F

Properties

Computed structural propertiesFilling in

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

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H302 (25%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (25%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (25%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (75%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 4 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.