CAS 38239-45-1 5-Bromo-3-methylthiophene-2-carboxylic acid (HCID 18176663)

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Basic information

CAS: 38239-45-1
Standard SMILES: Cc1cc(Br)sc1C(=O)O
InChIKey: JFFWMBSFXUTFLN-UHFFFAOYSA-N
Molecular formula: C6H5BrO2S
Average molar mass: 221.07 g/mol
Monoisotopic mass: 219.9193625

Names & identifiers

Preferred name: 5-Bromo-3-methylthiophene-2-carboxylic acid
IUPAC: 5-bromo-3-methylthiophene-2-carboxylic acid
English name: 5-BROMO-3-METHYLTHIOPHENE-2-CARBOXYLIC ACID
Molecular formula: C6H5BrO2S
Molecular weight: 221.07

Names & synonyms

5-bromo-3-methylthiophene-2-carboxylic acid38239-45-1DTXSID30592584RefChem:301823DTXCID20543348883-255-85-Bromo-3-methyl-thiophene-2-carboxylic acidMFCD110403522-Thiophenecarboxylic acid, 5-bromo-3-methyl-CS-01536275-bromo-3-methylthiophene-2-carboxylicacidBCP21604

Show more names

5-bromo-3-methyl-2-Thiophenecarboxylic acid5-Bromo-3-methylthiophene-2-carboxylic acid - [B28722]

BB 0262059SCHEMBL364130JFFWMBSFXUTFLN-UHFFFAOYSA-NAKOS015842469FB76303FS-2570SY0323075-BROMO-3-METHYL-2-THIOPHENECARBOX

Database identifiers

CAS: 38239-45-1
PubChem CID: 18176663
DTXSID: DTXSID30592584
EC Number: 883-255-8

Properties

Computed structural properties

XLogP: 2.9
Topological polar surface area: 65.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 10
Formal charge: 0
Complexity: 151

Physicochemical properties

Boiling point: 321.1 · 321.1±42.0 °C(Predicted)
Density: 1.784 · 1.784
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
pka: 3.49 · 3.49±0.10(Predicted)
Appearance: White to light brown Solid
InChI: InChI=1S/C6H5BrO2S/c1-3-2-4(7)10-5(3)6(8)9/h2H,1H3,(H,8,9)
InChIKey: JFFWMBSFXUTFLN-UHFFFAOYSA-N
SMILES: C1(C(O)=O)SC(Br)=CC=1C
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
HazardClass: IRRITANT

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): 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 3 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.