2-((4-Bromophenyl)sulfanyl)acetic acid
Basic information
- CAS
3406-76-6- Standard SMILES
O=C(O)CSc1ccc(Br)cc1- InChIKey
ZREFBQZGAVWLKX-UHFFFAOYSA-N- Molecular formula
- C8H7BrO2S
- Average molar mass
- 247.11 g/mol
- Monoisotopic mass
- 245.93501
Names & identifiers
- Preferred name
- 2-((4-Bromophenyl)sulfanyl)acetic acid
- IUPAC
- 2-(4-bromophenyl)sulfanylacetic acid
- English name
- (4-Bromo-phenylsulfanyl)-acetic acid
- Molecular formula
- C8H7BrO2S
- Molecular weight
- 247.11
Names & synonyms
2-[(4-bromophenyl)sulfanyl]acetic acid2-((4-Bromophenyl)sulfanyl)acetic acidRefChem:448929822-463-5(4-Bromo-phenylsulfanyl)-acetic acid3406-76-64-Bromo-phenylthioacetic acid2-(4-bromophenyl)sulfanylacetic acid2-((4-Bromophenyl)thio)acetic acidMFCD00980675(4-bromophenylsulfanyl)acetic acid2-[(4-Bromophenyl)thio]acetic Acid
Show more names
Acetic acid, 2-[(4-bromophenyl)thio]-2-(4-bromophenyl)sulfenyl acetic acid
(4-bromophenylthio)acetic acid2-(4-bromophenylthio)acetic acidNSC67460Acetic acid, [(4-bromophenyl)thio]-Acetic acid,2-[(4-bromophenyl)thio]-Enamine_005899Cambridge id 5490645NCIOpen2_003211
Database identifiers
- CAS
3406-76-6- PubChem CID
- 55676
- DTXSID
DTXSID90275609- ChEMBL
CHEMBL177067- EC Number
- 822-463-5
- Nikkaji
- J324.980H
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 62.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 155
Physicochemical properties
- Melting point
- 115 · 115.0-116.0 °C
- Boiling point
- 366.1 · 366.1±27.0 °C(Predicted)
- Density
- 1.7 · 1.70±0.1 g/cm3(Predicted)
- pka
- 3.32 · 3.32±0.10(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 335 · H335-H302-H319-H315
- Precautionary statements
- 264 · P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362-P264-P270-P301+P312-P330-P501
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, 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.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H335-H302-H319-H315
- Precautionary statements
- P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362-P264-P270-P301+P312-P330-P501
Related reactions
5 records
Compound notes
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