Basic information
- CAS
7311-63-9- Standard SMILES
O=C(O)c1ccc(Br)s1- InChIKey
COWZPSUDTMGBAT-UHFFFAOYSA-N- Molecular formula
- C5H3BrO2S
- Average molar mass
- 207.05 g/mol
- Monoisotopic mass
- 205.90371244
Names & identifiers
- Preferred name
- 5-Bromothiophene-2-carboxylic acid
- IUPAC
- 5-bromothiophene-2-carboxylic acid
- English name
- 5-Bromo-2-thiophenecarboxylic acid
- Molecular formula
- C5H3BrO2S
- Molecular weight
- 207.05
Names & synonyms
5-Bromothiophene-2-carboxylic acid7311-63-95-Bromo-2-thiophenecarboxylic acidDTXSID90325113RefChem:534135DTXCID70276230615-911-42-bromo-5-carboxythiophene2-Thiophenecarboxylic acid, 5-bromo-MFCD000797255-Bromothiophene-2-carboxylicacid2-Bromothiophene-5-carboxylic acid
Show more names
EA387NSC 408675AKOS 92445BUTTPARK 97\04-65RARECHEM AL BO 1503OTAVA-BB BB71109526115-bromo-2-thenoic acid
5-Bromo-thiophene-2-carboxylic acidNSC4086755-bromothiophene carboxylic acidCHEMBL42917555-bromo-thiophen-2-carboxylic acid5-bromo-2-thiophene-carboxylic acidBBL016317BDBM50467717
Database identifiers
- CAS
7311-63-9- PubChem CID
- 349115
- DTXSID
DTXSID90325113- ChEMBL
CHEMBL4291755- EC Number
- 615-911-4
- Nikkaji
- J101.732B
Properties
Computed structural properties
- XLogP
- 2.5
- 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
- 140 °C · 140 °C
- Boiling point
- 318.9 · 318.9±27.0 °C(Predicted)
- Density
- 1.923 · 1.923±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- pka
- 3.32 · 3.32±0.10(Predicted)
- form
- Crystalline Powder
- color
- White to cream
- BRN
- 118364 · 118364
- InChI
- InChI=1S/C5H3BrO2S/c6-4-2-1-3(9-4)5(7)8/h1-2H,(H,7,8)
- InChIKey
- COWZPSUDTMGBAT-UHFFFAOYSA-N
- SMILES
- C1(C(O)=O)SC(Br)=CC=1
- CAS DataBase Reference
- 7311 · 7311-63-9(CAS DataBase Reference)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
- target organs
- Respiratory system
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xi,Xn
- Risk Statements
- 36 · 36/37/38-20/21/22
- Safety Statements
- 26 · 26-36/37/39-22-36
- WGK Germany
- 3 · 3
- HazardClass
- IRRITANT
- HS Code
- 29339900 · 29339900
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3
Safety & regulation
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 47 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- hs_code
- 29339900
- risk_code
- 36/37/38-20/21/22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi,Xn
- safety_code
- 26-36/37/39-22-36
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P271-P280-P302+P352-P305+P351+P338
Chemistry & industry
Applications
Uses5-Bromo-2-thiophenecarboxylic acid may be used in the preparation of:5-bromo-2-thiophenecarboxylic acid butyl estersulphonyl-tetrafluorophenyl (STP) estersnew porphyrin sensitizers based on donor-Π-acceptor (D-Π-A) approach
UsesA thiophene derivative with genotoxicity
Upstream & downstream products
Upstream raw materials
Downstream products
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Related reactions
826 records
Compound notes
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