CAS 154117-77-8 Methyl 3-bromo-5-methanesulfonylbenzoate (HCID 22101072)

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Basic information

CAS: 154117-77-8
Standard SMILES: COC(=O)c1cc(Br)cc(S(C)(=O)=O)c1
InChIKey: DQAABAZUHVDUMR-UHFFFAOYSA-N
Molecular formula: C9H9BrO4S
Average molar mass: 293.14 g/mol
Monoisotopic mass: 291.94049187

Names & identifiers

Preferred name: Methyl 3-bromo-5-methanesulfonylbenzoate
IUPAC: methyl 3-bromo-5-methylsulfonylbenzoate
English name: Benzoic acid, 3-bromo-5-(methylsulfonyl)-, methyl ester
Molecular formula: C9H9BrO4S
Molecular weight: 293.13

Names & synonyms

methyl 3-bromo-5-methanesulfonylbenzoateRefChem:815348864-833-9154117-77-8methyl 3-bromo-5-(methylsulfonyl)benzoatemethyl 3-bromo-5-methylsulfonylbenzoateMFCD24107069Benzoic acid, 3-bromo-5-(methylsulfonyl)-, methyl esterSCHEMBL1495552SCHEMBL31556450DTXSID10622434DQAABAZUHVDUMR-UHFFFAOYSA-N

Show more names

EGA11777AKOS020007833methyl3-bromo-5-(methylsulfonyl)benzoateSY202595DB-386300Methyl 3-bromo-5-(methanesulfonyl)benzoateEN300-216835G18782

Database identifiers

CAS: 154117-77-8
PubChem CID: 22101072
DTXSID: DTXSID10622434
EC Number: 864-833-9

Properties

Computed structural properties

XLogP: 1.7
Topological polar surface area: 68.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 3
Heavy atoms: 15
Formal charge: 0
Complexity: 333

Physicochemical properties

Boiling point: 439.4 · 439.4±45.0 °C(Predicted)
Density: 1.582 · 1.582±0.06 g/cm3(Predicted)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H335-H319-H302
Precautionary statements: 264 · P264-P270-P301+P312-P330-P501-P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362

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.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H315-H335-H319-H302
Precautionary statements: P264-P270-P301+P312-P330-P501-P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362