Methyl 4-(chlorosulfonyl)-2-fluorobenzoate

HCID 57732146

Notes Reactions

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Basic information

CAS: 1063733-16-3
Standard SMILES: COC(=O)c1ccc(S(=O)(=O)Cl)cc1F
InChIKey: OIDVZJLIQTVDQR-UHFFFAOYSA-N
Molecular formula: C8H6ClFO4S
Average molar mass: 252.65 g/mol

Names & identifiers

Preferred name: Methyl 4-(chlorosulfonyl)-2-fluorobenzoate
IUPAC: methyl 4-chlorosulfonyl-2-fluorobenzoate
English name: methyl 4-(chlorosulfonyl)-2-fluorobenzoate
Molecular formula: C8H6ClFO4S
Molecular weight: 252.65

Names & synonyms

Methyl 4-(chlorosulfonyl)-2-fluorobenzoate1063733-16-3RefChem:816007859-999-4methyl 4-chlorosulfonyl-2-fluorobenzoate4-Chlorosulfonyl-2-fluoro-benzoic acid methyl esterSCHEMBL3121869OIDVZJLIQTVDQR-UHFFFAOYSA-NMFCD22628062AKOS017425312methyl 4-chlorosulfonyl-2-fluoro-benzoateMethyl4-(chlorosulfonyl)-2-fluorobenzoate

Show more names

DB-184138EN300-112530H36859F7837794-(Chlorosulfonyl)-2-fluorobenzoic acid methyl esterBenzoic acid, 4-(chlorosulfonyl)-2-fluoro-, methyl ester

Database identifiers

CAS: 1063733-16-3
PubChem CID: 57732146
EC Number: 859-999-4

Properties

Computed structural properties

XLogP: 1.9
Topological polar surface area: 68.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 5
Rotatable bonds: 3
Heavy atoms: 15
Formal charge: 0
Complexity: 337

Physicochemical properties

Boiling point: 337.5 · 337.5±32.0 °C(Predicted)
Density: 1.502 · 1.502±0.06 g/cm3(Predicted)
Symbol(GHS): 7 · GHS07,GHS05
Signal word: Danger
Hazard statements: 335 · H335-H302-H314
Precautionary statements: 264 · P264-P270-P301+P312-P330-P501-P260-P264-P280-P301+P330+P331-P303+P361+P353-P363-P304+P340-P310-P321-P305+P351+P338-P405-P501

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P261, P264, P270, P271, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P319, P321, P330, P363, 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: Danger
Symbol(GHS): GHS07,GHS05
Hazard statements: H335-H302-H314
Precautionary statements: P264-P270-P301+P312-P330-P501-P260-P264-P280-P301+P330+P331-P303+P361+P353-P363-P304+P340-P310-P321-P305+P351+P338-P405-P501

Chemistry & industry

Applications

UsesMethyl 4-(Chlorosulfonyl)-2-fluorobenzoate is used in preparation of benzamide derivatives useful as KIF18A inhibitors for the treatment of cancer.