CAS 1005-56-7 Phenyl thioxochloroformate (HCID 70498)

Names & identifiers

Preferred name: Phenyl thioxochloroformate
IUPAC: O-phenyl chloromethanethioate
English name: Phenyl chlorothionocarbonate
Molecular formula: C7H5ClOS
Molecular weight: 172.63

Names & synonyms

1005-56-7Phenyl chlorothionoformatePhenyl thioxochloroformateEINECS 213-736-4NSC 99103DTXSID40143349RefChem:861636DTXCID6065840213-736-4O-Phenyl CarbonochloridothioateO-Phenyl chlorothioformatePhenyl chlorothionocarbonate

Show more names

phenylcarbonochloridothioatephenyl chloromethanethioate

Carbonochloridothioic acid, O-phenyl esterO-phenyl chloromethanethioateO-Phenyl chlorothionoformateO-Phenyl ChlorothiocarbonatePhenyl thionochloroformatePhenoxythiocarbonyl chlorideChlorothioformic acid phenyl esterMFCD00004920

Database identifiers

CAS: 1005-56-7
PubChem CID: 70498
DTXSID: DTXSID40143349
EC Number: 213-736-4
Nikkaji: J113.588K

Properties

Computed structural properties

XLogP: 3.3
Topological polar surface area: 41.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 10
Formal charge: 0
Complexity: 121

Experimental & physicochemical properties

SpringerMaterials PropertiesNuclear quadrupole resonance spectroscopy

Physicochemical properties

Melting point: 51 °C · 51 °C
Boiling point: 81 · 81-83 °C/6 mmHg (lit.)
Density: 1.248 g/mL · 1.248 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.581(lit.)
Flash point: 179 °F · 179 °F
storage temp.: 2 · Inert atmosphere,2-8°C
solubility: Chloroform, Ethyl Acetate
form: Liquid
Specific Gravity: 1.248 · 1.248
color: Clear yellow
Water Solubility: decomposes
Sensitive: Moisture Sensitive
BRN: 774830 · 774830
InChI: InChI=1S/C7H5ClOS/c8-7(10)9-6-4-2-1-3-5-6/h1-5H
InChIKey: KOSYAAIZOGNATQ-UHFFFAOYSA-N
SMILES: C(Cl)(=S)OC1=CC=CC=C1
CAS DataBase Reference: 1005 · 1005-56-7(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 5 · GHS05
Signal word: Danger
Hazard statements: 314 · H314
Precautionary statements: 280 · P280-P303+P361+P353-P304+P340+P310-P305+P351+P338-P363-P405
PPE: Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
Hazard Codes: C
Risk Statements: 34 · 34
Safety Statements: 26 · 26-36/37/39-45
RIDADR: 3265 · UN 3265 8/PG 2
WGK Germany: 3 · 3
F: 10 · 10-21
HazardClass: 8 · 8
PackingGroup: II
HS Code: 29309070 · 29309070
Storage Class: 8 A · 8A - Combustible corrosive hazardous materials
Hazard Classifications: 1 B · Skin Corr. 1B
REACH Registrations: Active
Limited Quantities: 1 L · 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)

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 49 reports by companies from 5 notifications to the ECHA C&L Inventory.

Hazard information

Regulatory Information · 2 items

Status: Active Update: 17-02-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/34501

Phenyl thioxochloroformate: Does not have an individual approval but may be used under an appropriate group standard

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

Safety data

F: 10-21
PPE: Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
wgk: 3
ridadr: UN 3265 8/PG 2
hs_code: 29309070
risk_code: 34
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)
REACH Registrations: Active
Hazard Classifications: Skin Corr. 1B
Precautionary statements: P280-P303+P361+P353-P304+P340+P310-P305+P351+P338-P363-P405

Chemistry & industry

Applications · 2 items

UsesPhenyl Chlorothionoformate is used in the preparation of an bicyclic thymidine analogs as selective inhibitors of Thymidine monophosphate kinase Mycobacterium tuberculosis (TMPKmt).

UsesO-Phenyl chlorothionoformate has been used in:stereodirected synthesis of optically active, ()-mintlactonesynthesis of peptide α-thioesters having a variety of C-terminal amino acidssynthesis of scyllo-inositol derivativesthionocarbonylation of unprotected thymine nucleosidespreparation of phenoxythiocarbonyl esters of protected ribonucleosides