CAS 123-09-1 1-Chloro-4-(methylthio)benzene (HCID 31243)

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Basic information

CAS: 123-09-1
Standard SMILES: CSc1ccc(Cl)cc1
InChIKey: KIQQUVJOLVCZKG-UHFFFAOYSA-N
Molecular formula: C7H7ClS
Average molar mass: 158.65 g/mol
Monoisotopic mass: 157.9956989

Overview

structure given in first source

Names & identifiers

Preferred name: 1-Chloro-4-(methylthio)benzene
IUPAC: 1-chloro-4-methylsulfanylbenzene
English name: 4-Chlorothioanisole
Molecular formula: C7H7ClS
Molecular weight: 158.65

Names & synonyms

123-09-14-Chlorophenyl methyl sulfidep-Chlorothioanisole1-CHLORO-4-(METHYLTHIO)BENZENEMethyl 4-chlorophenyl sulfideMethyl p-chlorophenyl sulfideSulfide, p-chlorophenyl methylDTXSID8023973031E43FWKKNSC-72090DTXCID403973CPMS

Show more names

(4-chlorophenyl)(methyl)sulfane4-Chlorothioanisole,98%4-Chlorothioanisole >4-(Methylthio)chlorobenzenemethylp-chlorophenylsulfidesulfide,p-chlorophenylmethyl1-Methylthio-4-chlorobenzene4-CHLOROPHENYLMETHYLSULPHIDE

RefChem:522033para-chlorophenyl methyl sulfide204-600-54-ChlorothioanisoleBenzene, 1-chloro-4-(methylthio)-P-CHLOROPHENYL METHYL SULFIDE1-Chloro-4-(methylsulfanyl)benzenep-Chlophenyl methyl sulfide

Database identifiers

CAS: 123-09-1
PubChem CID: 31243
DTXSID: DTXSID8023973

Properties

Computed structural properties

XLogP: 3.1
Topological polar surface area: 25.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 1
Heavy atoms: 9
Formal charge: 0
Complexity: 77

Experimental & physicochemical properties

Chemical ClassesOther Classes -> Sulfur Compounds

SpringerMaterials PropertiesDiamagnetic susceptibility

PesticidesPesticide -> EPA IRIS

Vapor Pressure0.11 [mmHg]

Physical DescriptionColorless liquid with an unpleasant odor; [Alfa Aesar MSDS]

Physicochemical properties

Melting point: 18 · 18-19 °C
Boiling point: 168 · 168-169 °C(lit.)
Density: 1.22 g/mL · 1.22 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.598(lit.)
Flash point: 229 °F · 229 °F
storage temp.: 2 · 2-8°C, stored under nitrogen
form: Liquid After Melting

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (97.8%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P270, P301+P317, P330, 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

Hazards Summary · 1 item

A mild eye irritant; Causes general anesthesia and dyspnea in oral lethal-dose studies of mice; Causes changes in recordings from specific areas of the brain and weight loss in oral lethal-dose studies of rats; Causes changes in liver weights and normocytic anemia in 91-day oral studies of rats; [RTECS] May cause irritation; Harmful by ingestion; [Alfa Aesar MSDS] See Methyl phenyl sulfide.

Hazard Classes and CategoriesAcute Tox. 4 (97.8%)

Toxicology

Adverse EffectsNeurotoxin - Other CNS neurotoxin

EPA IRIS Informationp-Chlorophenyl methyl sulfide

Safety data

wgk: 3
tsca: TSCA listed
rtecs: WQ3840000
ridadr: 2810
hs_code: 29309090
Toxicity: mouse,LD50,oral,672mg/kg (672mg/kg),BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY)BEHAVIORAL: GENERAL ANESTHETICLUNGS, THORAX, OR RESPIRATION: DYSPNEA,National Technical Information Service. Vol. AD-A082-824,
risk_code