4-Bromo-2-thiophenecarboxylic Acid

HCID 610409

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Basic information

CAS: 16694-18-1
Standard SMILES: O=C(O)c1cc(Br)cs1
InChIKey: HJZFPRVFLBBAMU-UHFFFAOYSA-N
Molecular formula: C5H3BrO2S
Average molar mass: 207.05 g/mol
Monoisotopic mass: 205.90371244

Names & identifiers

Preferred name: 4-Bromo-2-thiophenecarboxylic Acid
IUPAC: 4-bromothiophene-2-carboxylic acid
English name: 4-Bromo-2-thiophenecarboxylic acid
Molecular formula: C5H3BrO2S
Molecular weight: 207.05

Names & synonyms

4-BROMO-2-THIOPHENECARBOXYLIC ACID16694-18-1DTXSID80346211RefChem:519801DTXCID30297284679-544-14-bromothiophene-2-carboxylic acid2-Thiophenecarboxylic acid, 4-bromo-4-Bromo-thiophene-2-carboxylic acidMFCD034222944-Bromo-2-thiophene carboxylic acid3-Bromothiophene-5-carboxylic acid

Show more names

AKOS B013954RARECHEM AL BE 0179CHEMBRDG-BB 3013954ART-CHEM-BB B0139544-bromothiophene-2-c4-bromo-2-thenoic acid4-Bromo-2-thiophenecarbox4-Bromo-2-carboxythiophene4-Bromo-2-thiophenecarboxylicAci

BBL038304AKOS000308639FS-1858PB29256EN300-45584AB01332958-02AF-960/004680424-Bromo-2-thiophenecarboxylicacid

Database identifiers

CAS: 16694-18-1
PubChem CID: 610409
DTXSID: DTXSID80346211
EC Number: 679-544-1
Nikkaji: J1.287.426J

Properties

Computed structural properties

XLogP: 2.2
Topological polar surface area: 65.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 9
Formal charge: 0
Complexity: 128

Physicochemical properties

Melting point: 121 °C · 121 °C
Boiling point: 323.7 · 323.7±27.0 °C(Predicted)
Density: 1.923 · 1.923±0.06 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
form: powder to crystal
pka: 3.5 · 3.50±0.10(Predicted)
color: White to Light yellow
λmax: 245 nm · 245nm(EtOH)(lit.)
InChI: InChI=1S/C5H3BrO2S/c6-3-1-4(5(7)8)9-2-3/h1-2H,(H,7,8)
InChIKey: HJZFPRVFLBBAMU-UHFFFAOYSA-N
SMILES: C1(C(O)=O)SC=C(Br)C=1
CAS DataBase Reference: 16694 · 16694-18-1(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319
Precautionary statements: 264 · P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
Hazard Codes: Xi,Xn
Risk Statements: 20 · 20/21/22-36/37/38
Safety Statements: 22 · 22-26-36/37/39-37/39
HazardClass: IRRITANT
HS Code: 29349990 · 29349990

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (75%): Harmful if swallowed [Warning Acute toxicity, oral]

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 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (75%)

Safety data

hs_code: 29349990
risk_code: 20/21/22-36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi,Xn
safety_code: 22-26-36/37/39-37/39
hazard_class: IRRITANT
Hazard statements: H315-H319
Precautionary statements: P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313

Chemistry & industry

Applications · 1 item

Uses4-Bromo-2-thiophenecarboxylic Acid, can be used as an intermediate for the synthesis of N-(4-Bromo-2-thienyl)-carbamic Acid 1,1-Dimethylethyl Ester (B688120). The studies also shown that it can also have potency to act as a novel d-Amino Acid Oxidase (DAO)Inhibitors.