4-Bromo-3-thenoic acid
Basic information
- CAS
16694-17-0- Standard SMILES
O=C(O)c1cscc1Br- InChIKey
APBIZVFQQBCAAT-UHFFFAOYSA-N- Molecular formula
- C5H3BrO2S
- Average molar mass
- 207.05 g/mol
- Monoisotopic mass
- 205.90371244
Names & identifiers
- Preferred name
- 4-Bromo-3-thenoic acid
- IUPAC
- 4-bromothiophene-3-carboxylic acid
- English name
- 4-Bromothiophene-3-carboxylic acid
- Molecular formula
- C5H3BrO2S
- Molecular weight
- 207.05
Names & synonyms
4-Bromo-3-thenoic acid3-Thiophenecarboxylic acid, 4-bromo-4-Bromo-3-thiophenecarboxylic acidFX6W43FRG74-bromothiophen-3-carboxylic acidEINECS 240-739-8DTXSID50168205RefChem:98136DTXCID3090696240-739-84-bromothiophene-3-carboxylic acid16694-17-0
Show more names
4-Bromo-3-carboxythiophene4-Bromothiophenecarboxylicacid4-Bromo-3-thiophenecarboxylicacid3-Bromo-4-thiophenecarboxylic acid4-Bromothiophene-3-carvoxylic acid4-Bromo-3-thiophenecarboxylic acid 97%
MFCD012330204-Bromo-thiophene-3-carboxylic acid4-bromothiophene-3-carboxylicacidUNII-FX6W43FRG7SCHEMBL2778839CS-D01184-bromo-3-thiophene-carboxylic acid4-bromo-thiophene 3-carboxylic acid
Database identifiers
- CAS
16694-17-0- PubChem CID
- 85546
- DTXSID
DTXSID50168205- UNII
- FX6W43FRG7
- EC Number
- 240-739-8
- Nikkaji
- J236.821H
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 65.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 128
Physicochemical properties
- Melting point
- 157 · 157-159℃
- Boiling point
- 318 · 318.0±27.0 °C(Predicted)
- Density
- 1.923 · 1.923±0.06 g/cm3(Predicted)
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- form
- solid
- pka
- 3.63 · 3.63±0.20(Predicted)
- color
- Off-white/faint brown
- InChI
- InChI=1S/C5H3BrO2S/c6-4-2-9-1-3(4)5(7)8/h1-2H,(H,7,8)
- InChIKey
- APBIZVFQQBCAAT-UHFFFAOYSA-N
- SMILES
- C1SC=C(Br)C=1C(O)=O
- FDA UNII
- 6 W43FRG7 · FX6W43FRG7
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
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, 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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- wgk
- 2
- hs_code
- 2934999090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_note
- Irritant
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P210-P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P332+P313-P337+P313-P362-P370+P378-P403+P233-P403+P235-P405-P501
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
45 records
Compound notes
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