CAS 7795-95-1 1-Octanesulfonyl chloride (HCID 82261)

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Basic information

CAS: 7795-95-1
Standard SMILES: CCCCCCCCS(=O)(=O)Cl
InChIKey: WIVNTNLDTMNDNO-UHFFFAOYSA-N
Molecular formula: C8H17ClO2S
Average molar mass: 212.74 g/mol
Monoisotopic mass: 212.06377846

Names & identifiers

Preferred name: 1-Octanesulfonyl chloride
IUPAC: octane-1-sulfonyl chloride
English name: 1-Octanesulfonyl Chloride
Molecular formula: C8H17ClO2S
Molecular weight: 212.74

Names & synonyms

1-Octanesulfonyl chloride7795-95-11-Octanesulphonyl chlorideDTXSID40276583SY5PR1EE7EINECS 232-249-8DTXCID607658RefChem:435183232-249-8octane-1-sulfonyl chlorideOctanesulfonyl chlorideMFCD00014729

Show more names

DKSI058DKFELEX0298OCTYLSULFONYLCHLORIDE1-octylsulfonyl chloriden-Octane sulfonyl chloride

n-Octylsulfonyl ChlorideUNII-3SY5PR1EE7chlorooctylsulfoneoctane sulfonyl chlorideoctane-1-sulfonylchloride1-octane sulfonyl chlorideSCHEMBL94158CHEMBL3184616

Database identifiers

CAS: 7795-95-1
PubChem CID: 82261
DTXSID: DTXSID4027658
ChEMBL: CHEMBL3184616
UNII: 3SY5PR1EE7
EC Number: 232-249-8
Nikkaji: J149.594A

Properties

Computed structural properties

XLogP: 3.8
Topological polar surface area: 42.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 7
Heavy atoms: 12
Formal charge: 0
Complexity: 182

Physicochemical properties

Melting point: 14 ℃ · 14℃
Boiling point: 75 °C/0.03 · 75 °C/0.03 mmHg (lit.)
Density: 1.087 g/mL · 1.087 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.460(lit.)
Flash point: 230 °F · >230 °F
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
form: clear liquid
color: Colorless to Light red to Green
Sensitive: Moisture Sensitive
BRN: 1763921 · 1763921
InChI: InChI=1S/C8H17ClO2S/c1-2-3-4-5-6-7-8-12(9,10)11/h2-8H2,1H3
InChIKey: WIVNTNLDTMNDNO-UHFFFAOYSA-N
SMILES: C(S(Cl)(=O)=O)CCCCCCC
CAS DataBase Reference: 7795 · 7795-95-1(CAS DataBase Reference)
FDA UNII: 3 SY5PR1EE7 · 3SY5PR1EE7

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 45 reports by companies from 4 notifications to the ECHA C&L Inventory.

Hazard information

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

Safety data

PPE: Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
wgk: 3
tsca: TSCA listed
ridadr: UN 3265 8/PG 2
hs_code: 29049095
risk_code: 34-37
Signal word: Danger
Symbol(GHS): GHS05
hazard_code: C
safety_code: 26-36/37/39-45
hazard_class: 8
Storage Class: 8A - Combustible corrosive hazardous materials
packing_group: II
Hazard statements: H314
Limited Quantities: 1.0 L (0.3 gallons) (liquid) or 1 Kg (2.2 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)
Hazard Classifications