CAS 115010-10-1 1,3-Benzodioxole-5-sulfonyl chloride (HCID 4913401)

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Basic information

CAS: 115010-10-1
Standard SMILES: O=S(=O)(Cl)c1ccc2c(c1)OCO2
InChIKey: ICUBASIDCXDQAW-UHFFFAOYSA-N
Molecular formula: C7H5ClO4S
Average molar mass: 220.63 g/mol
Monoisotopic mass: 219.95970732

Names & identifiers

Preferred name: 1,3-Benzodioxole-5-sulfonyl chloride
IUPAC: 1,3-benzodioxole-5-sulfonyl chloride
English name: Benzo[1,3]dioxole-5-sulfonyl chloride
Molecular formula: C7H5ClO4S
Molecular weight: 220.63

Names & synonyms

115010-10-11,3-benzodioxole-5-sulfonyl chlorideDTXSID30406773RefChem:217958DTXCID80357625695-603-4benzo[d][1,3]dioxole-5-sulfonyl chlorideBenzo[1,3]dioxole-5-sulfonyl ChlorideMFCD049745241,3-Benzodioxole-5-sulphonyl chloride1,3-Benzodioxole-5-sulfonylchlorideSCHEMBL560493

Show more names

OTAVA-BB BB7020430867benzo[1,3]dioxol-5-sulfonyl chloride5-(Chlorosulphonyl)-1,3-benzodioxole1,3-Benzodioxole-5-sulphonyl chloride 97%1,3-Benzodioxole-5-sulphonyl chloride 95+%1,3-Benzodioxole-5-sulfonyl chloride - [B94330]

2H-1,3-benzodioxole-5-sulfonyl chlorideICUBASIDCXD5-Benzodioxolesulfonyl ChlorideSCHEMBL294371661,3-dioxaindane-5-sulfonyl chlorideBBL011059SBB016752AKOS000272852

Database identifiers

CAS: 115010-10-1
PubChem CID: 4913401
DTXSID: DTXSID30406773

Properties

Computed structural properties

XLogP: 1.6
Topological polar surface area: 61 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 1
Heavy atoms: 13
Formal charge: 0
Complexity: 283

Physicochemical properties

Melting point: 46 · 46-49
Boiling point: 326.5 · 326.5±31.0 °C(Predicted)
Density: 1.607 · 1.607±0.06 g/cm3(Predicted)
Flash point: 110 ℃ · >110℃
storage temp.: 2 · 2-8°C
form: solid
Appearance: Off-white to gray Solid
Sensitive: Moisture Sensitive
InChI: 1S/C7H5ClO4S/c8-13(9,10)5-1-2-6-7(3-5)12-4-11-6/h1-3H,4H2
InChIKey: ICUBASIDCXDQAW-UHFFFAOYSA-N
SMILES: ClS(=O)(=O)c1ccc2OCOc2c1
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 5 · GHS05
Signal word: Danger
Hazard statements: 314 · H314
Precautionary statements

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesSkin Corr. 1B (100%)

Safety data

wgk: 3
ridadr: UN 3261 8 / PGIII
hs_code: 2932990090
risk_code: 14-34-36
Signal word: Danger
Symbol(GHS): GHS05
hazard_code: C,Xi
hazard_note: Corrosive/Moisture Sensitive
safety_code: 26-36/37/39-45
hazard_class: 8
Storage Class: 8A - Combustible corrosive hazardous materials
Hazard statements: H314
Hazard Classifications: Eye Dam. 1Skin Corr. 1B
Precautionary statements: P260-P280-P303+P361+P353-P304+P340+P310-P305+P351+P338-P363