CAS 13889-94-6 S-Butyl carbonochloridothioate (HCID 13295035)

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Basic information

CAS: 13889-94-6
Standard SMILES: CCCCSC(=O)Cl
InChIKey: YGLZPZAKCIKQKR-UHFFFAOYSA-N
Molecular formula: C5H9ClOS
Average molar mass: 152.64 g/mol
Monoisotopic mass: 152.00626359

Names & identifiers

Preferred name: S-Butyl carbonochloridothioate
IUPAC: S-butyl chloromethanethioate
English name: S-Butyl chlorothioformate, 96%
Molecular formula: C5H9ClOS
Molecular weight: 152.64

Names & synonyms

13889-94-6S-butyl carbonochloridothioate(BUTYLSULFANYL)(CHLORO)METHANONEDTXSID70535354RefChem:884211DTXCID00486143625-458-4S-Butyl chlorothioformateS-butyl chloromethanethioateCarbonochloridothioic acid, S-butyl esterS-BUTYL CHLOROTHIOFORMATE, 96per centS-Butyl thiochlorocarbonate

Show more names

S-butylthiochloromacetic acidester

SCHEMBL1865029S-Butyl chlorothioformate, 96%YGLZPZAKCIKQKR-UHFFFAOYSA-NMFCD00013652AS-80277E83913EN300-7551561

Database identifiers

CAS: 13889-94-6
PubChem CID: 13295035
DTXSID: DTXSID70535354
EC Number: 625-458-4

Properties

Computed structural properties

XLogP: 3
Topological polar surface area: 42.4 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 4
Heavy atoms: 8
Formal charge: 0
Complexity: 74.8

Physicochemical properties

Boiling point: 49 °C/0.7 · 49 °C/0.7 mmHg
Density: 0.985 g/mL · 0.985 g/mL
refractive index: 20 · n20/D 1.479
Symbol(GHS): 7 · GHS07,GHS05
Signal word: Danger
Hazard statements: 314 · H314-H302
Precautionary statements: 260 · P260-P264-P280-P301+P330+P331-P303+P361+P353-P363-P304+P340-P310-P321-P305+P351+P338-P405-P501-P264-P270-P301+P312-P330-P501
Hazard Codes: C
Risk Statements: 22 · 22-34
Safety Statements: 26 · 26-36/37/39-45
RIDADR: 2920 · UN 2920 8/PG 2

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

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

P260, P264, P270, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P330, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 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 (100%)

Safety data

ridadr: UN 2920 8/PG 2
risk_code: 22-34
Signal word: Danger
Symbol(GHS): GHS07,GHS05
hazard_code: C
safety_code: 26-36/37/39-45
Hazard statements: H314-H302
Precautionary statements: P260-P264-P280-P301+P330+P331-P303+P361+P353-P363-P304+P340-P310-P321-P305+P351+P338-P405-P501-P264-P270-P301+P312-P330-P501