Methyl 4-bromo-2-mercaptobenzoate
Basic information
- CAS
881900-17-0- Standard SMILES
COC(=O)c1ccc(Br)cc1S- InChIKey
OCYYNJBCBCZDLK-UHFFFAOYSA-N- Molecular formula
- C8H7BrO2S
- Average molar mass
- 247.11 g/mol
- Monoisotopic mass
- 245.93501
Names & identifiers
- Preferred name
- Methyl 4-bromo-2-mercaptobenzoate
- IUPAC
- methyl 4-bromo-2-sulfanylbenzoate
Names & synonyms
methyl 4-bromo-2-mercaptobenzoate881900-17-0methyl 4-bromo-2-sulfanylbenzoateSCHEMBL18795741MFCD22481649AKOS019903646SY344990EN300-112343H60204
Database identifiers
- CAS
881900-17-0- PubChem CID
- 16656129
- EC Number
- 171-157-1
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 27.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 174
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
Danger
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P333+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%)
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Related reactions
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Compound notes
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