6-Benzoxazolesulfonyl chloride, 2,3-dihydro-2-oxo-

HCID 119698

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Basic information

CAS: 27685-90-1
Standard SMILES: O=c1[nH]c2ccc(S(=O)(=O)Cl)cc2o1
InChIKey: IBHCNMJSVDRBSY-UHFFFAOYSA-N
Molecular formula: C7H4ClNO4S
Average molar mass: 233.63 g/mol
Monoisotopic mass: 232.95495629

Names & identifiers

Preferred name: 6-Benzoxazolesulfonyl chloride, 2,3-dihydro-2-oxo-
IUPAC: 2-oxo-3H-1,3-benzoxazole-6-sulfonyl chloride
English name: 2,3-dihydro-2-oxobenzoxazole-6-sulphonyl chloride
Molecular formula: C7H4ClNO4S
Molecular weight: 233.63

Names & synonyms

27685-90-16-Benzoxazolesulfonyl chloride, 2,3-dihydro-2-oxo-2-oxo-2,3-dihydrobenzo[d]oxazole-6-sulfonyl chloride2,3-Dihydro-2-oxobenzoxazole-6-sulphonyl chlorideBenzoxazalone, 6-sulfochlorideEINECS 248-605-0DTXSID10673342-Oxo-2,3-dihydrobenzo(d)oxazole-6-sulfonyl chlorideRefChem:540445DTXCID6037720248-605-02-oxo-2,3-dihydro-1,3-benzoxazole-6-sulfonyl chloride

Show more names

3-benzoxazole-6-sulphonyl chloride6-Chlorosulfonylbenzoxazol-2(3H)-one2-ox-3H-1,3-benzoxazole-6-sulfonyl chloride6-Benzoxazolesulfonylchloride, 2,3-dihydro-2-oxo-2,3-Dihydro-2-oxo-6-benzo[d]oxazolesulfonyl chloride2-Oxo-2,3-dihydro-benzo[d]oxazol-6-sulfonyl chloride2,3-Dihydro-2-oxo-1,3-benzoxazole-6-sulfonyl chloride

2-oxo-3H-1,3-benzoxazole-6-sulfonyl chloride2-Oxo-2,3-dihydro-benzooxazole-6-sulfonyl chlorideMFCD030011192-Oxo-2,3-dihydrobenzoxazole-6-sulfonyl Chloride2,3-Dihydro-2-oxo-1,3-benzooxazol-6-sulfonyl chloride6-(chlorosulfonyl)-3-hydrobenzoxazol-2-one2-Oxo-2,3-dihydro-1,3-benzoxazole-6-sulfonylchlorideMLS004820305

Database identifiers

CAS: 27685-90-1
PubChem CID: 119698
DTXSID: DTXSID1067334
EC Number: 248-605-0
Nikkaji: J107.355I

Properties

Computed structural properties

XLogP: 1.2
Topological polar surface area: 80.9 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 1
Heavy atoms: 14
Formal charge: 0
Complexity: 349

Physicochemical properties

Melting point: 186 · 186-187℃
Density: 1.683 · 1.683
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
pka: 7.67 · 7.67±0.70(Predicted)
Appearance: Purple to black Solid
EPA Substance Registry System: 6 · 6-Benzoxazolesulfonyl chloride, 2,3-dihydro-2-oxo- (27685-90-1)
Symbol(GHS): 5 · GHS05
Signal word: Danger
Hazard statements: 318 · H318-H314-H302
Precautionary statements: 280 · P280-P309+P311
RIDADR: 3261 · UN3261
TSCA: TSCA listed
HazardClass: IRRITANT
HS Code: 2934999090 · 2934999090
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 (66.7%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P319, P321, P330, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (66.7%)

Safety data

tsca: TSCA listed
ridadr: UN3261
hs_code: 2934999090
Signal word: Danger
Symbol(GHS): GHS05
hazard_class: IRRITANT
Hazard statements: H318-H314-H302
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: P280-P309+P311