CAS 54796-53-1 5-Bromo-4-methylthiophene-2-carboxylic acid (HCID 21899459)

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Basic information

CAS: 54796-53-1
Standard SMILES: Cc1cc(C(=O)O)sc1Br
InChIKey: HSHPZFSEXMTXSY-UHFFFAOYSA-N
Molecular formula: C6H5BrO2S
Average molar mass: 221.07 g/mol
Monoisotopic mass: 219.9193625

Names & identifiers

Preferred name: 5-Bromo-4-methylthiophene-2-carboxylic acid
IUPAC: 5-bromo-4-methylthiophene-2-carboxylic acid
English name: 5-Bromo-4-methylthiophene-2-carboxylic acid
Molecular formula: C6H5BrO2S
Molecular weight: 221.07

Names & synonyms

5-bromo-4-methylthiophene-2-carboxylic acid54796-53-1DTXSID30619725RefChem:301915DTXCID40570479819-795-8MFCD111106715-bromo-4-methyl-thiophene-2-carboxylic acid5-bromo-4-methyl-2-thiophenecarboxylic acid5-Bromo-4-methylthiophene-2-carboxylicacidSCHEMBL1472954HSHPZFSEXMTXSY-UHFFFAOYSA-N

Show more names

5-bromo-4-methyl-thiophene-2-carboxylic acid - [B86948]

ECA79653AKOS016010837AS-48196SY1337245-Bromo4-methylthiophene-2-carboxylic acid5-Bromo-4-methylthiophene-2-caeboxylic acidCS-01367782-Thiophenecarboxylic acid, 5-bromo-4-methyl-

Database identifiers

CAS: 54796-53-1
PubChem CID: 21899459
DTXSID: DTXSID30619725
EC Number: 819-795-8

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: 322.4 · 322.4±42.0 °C(Predicted)
Density: 1.784 · 1.784±0.06 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
pka: 3.57 · 3.57±0.10(Predicted)
form: solid
color: Off-white
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
HS Code: 2934999090 · 2934999090

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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.