5-Fluoro-2-methoxybenzene-1-sulfonyl chloride

HCID 2783409

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Basic information

CAS: 67475-56-3
Standard SMILES: COc1ccc(F)cc1S(=O)(=O)Cl
InChIKey: LUEBMKPHZDSPFH-UHFFFAOYSA-N
Molecular formula: C7H6ClFO3S
Average molar mass: 224.64 g/mol
Monoisotopic mass: 223.97102095

Names & identifiers

Preferred name: 5-Fluoro-2-methoxybenzene-1-sulfonyl chloride
IUPAC: 5-fluoro-2-methoxybenzenesulfonyl chloride
English name: Benzenesulfonyl chloride, 5-fluoro-2-methoxy- (9CI)
Molecular formula: C7H6ClFO3S
Molecular weight: 224.64

Names & synonyms

5-fluoro-2-methoxybenzene-1-sulfonyl chlorideRefChem:535813833-487-067475-56-35-fluoro-2-methoxybenzenesulfonyl chloride5-fluoro-2-methoxy-benzenesulfonyl ChlorideMFCD036184595-fluoro-2-methoxybenzenesulphonyl chlorideF1967-0095chloro(5-fluoro-2-methoxyphenyl)sulfoneBENZENESULFONYL CHLORIDE, 5-FLUORO-2-METHOXY-SCHEMBL1127669

Show more names

5-fluoro-2-Methoxy- (9CI)2-(Chlorosulphonyl)-4-fluoroanisole2-Methoxy-5-fluorobenzenesulfonylchlorideBenzenesulonyl chloride, 5-fluoro-2-methoxy-(9CI)5-Fluoro-2-methoxybenzene-1-sulfonyl chloride 95%Benzenesulfonyl chloride, 5-fluoro-2-methoxy- (9CI)Benzenesulfonyl chloride, 5-fluoro-2-methoxy- (9CI) ISO 9001：2015 REACH

DTXSID70382643LUEBMKPHZDSPFH-UHFFFAOYSA-NSMSSF-0016519SBB027663AKOS000302964CS-W022379AS-33263SY018251

Database identifiers

CAS: 67475-56-3
PubChem CID: 2783409
DTXSID: DTXSID70382643
EC Number: 833-487-0

Properties

Computed structural properties

XLogP: 2
Topological polar surface area: 51.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 2
Heavy atoms: 13
Formal charge: 0
Complexity: 261

Physicochemical properties

Boiling point: 309.8 · 309.8±27.0 °C(Predicted)
Density: 1.455 · 1.455±0.06 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
form: crystals
color: Off white
InChI: InChI=1S/C7H6ClFO3S/c1-12-6-3-2-5(9)4-7(6)13(8,10)11/h2-4H,1H3
InChIKey: LUEBMKPHZDSPFH-UHFFFAOYSA-N
SMILES: C1(S(Cl)(=O)=O)=CC(F)=CC=C1OC
Symbol(GHS): 5 · GHS05
Signal word: Danger
Hazard statements: 314 · H314-H290
Precautionary statements: 501 · P501-P234-P264-P280-P390-P303+P361+P353-P301+P330+P331-P363-P304+P340+P310-P305+P351+P338+P310-P406-P405
RIDADR: 3261 · UN3261
HazardClass: IRRITANT
HS Code: 2909309090 · 2909309090
Limited Quantities: 5 L · 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (50%): 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)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (50%)

Safety data

ridadr: UN3261
hs_code: 2909309090
Signal word: Danger
Symbol(GHS): GHS05
hazard_class: IRRITANT
Hazard statements: H314-H290
Limited Quantities: 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Precautionary statements: P501-P234-P264-P280-P390-P303+P361+P353-P301+P330+P331-P363-P304+P340+P310-P305+P351+P338+P310-P406-P405