CAS 1193-82-4 Methyl phenyl sulfoxide (HCID 14516)

Overview

(methylsulfinyl)benzene is a sulfoxide resulting from the formal oxidation of the sulfur atom of thioanisole. It is a sulfoxide and a member of benzenes. It is functionally related to a thioanisole.

Names & identifiers

Preferred name: Methyl phenyl sulfoxide
IUPAC: methylsulfinylbenzene
English name: Methyl phenyl sulfoxide
Molecular formula: C7H8OS
Molecular weight: 140.2

Names & synonyms

METHYL PHENYL SULFOXIDE1193-82-4(Methylsulfinyl)benzeneSulfoxide, methyl phenylThioanisole S-oxidePhenyl methyl sulfoxideCHEBI:134307RefChem:818040214-781-2Benzene, (methylsulfinyl)-methylsulfinylbenzenemethanesulfinylbenzene

Show more names

DK490DKFELEX0114MethylPhenylSulfoxide>(methylsulphinyl)benzene

METHYLPHENYLSULFOXIDEMFCD00002088Methylphenyl sulphoxidemethyl phenyl sulphoxide(Methylsulphinyl)benzene1-(methylsulfinyl)benzenephenylmethylsulfoxideEINECS 214-781-2

Database identifiers

CAS: 1193-82-4
PubChem CID: 14516
DTXSID: DTXSID40870860
ChEMBL: CHEMBL326279
ChEBI: CHEBI:134307
EC Number: 214-781-2
Nikkaji: J1.069.994K、J110.556F

Properties

Computed structural properties

XLogP: 0.6
Topological polar surface area: 36.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 9
Formal charge: 0
Complexity: 105

Experimental & physicochemical properties

Chemical ClassesOther Classes -> Sulfur Compounds

LogP0.55

Vapor Pressure0.02 [mmHg]

Physical DescriptionWhite hygroscopic crystals; mp = 34-36 deg C; [Acros Organics MSDS]

Physicochemical properties

Melting point: 26 · 26-29 °C (lit.)
Boiling point: 139 · 139-140 °C/14 mmHg (lit.)
Density: 1.1182 · 1.1182 (rough estimate)
refractive index: 20 · n20/D 1.5775(lit.)
Flash point: 187 °F · 187 °F
storage temp.: 2 · 2-8°C
form: Crystalline Low Melting Mass
color: White
Sensitive: Hygroscopic
BRN: 1904976 · 1904976
InChI: InChI=1S/C7H8OS/c1-9(8)7-5-3-2-4-6-7/h2-6H,1H3
InChIKey: JXTGICXCHWMCPM-UHFFFAOYSA-N
SMILES: C1(S(C)=O)=CC=CC=C1
CAS DataBase Reference: 1193 · 1193-82-4(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 5 · GHS05,GHS07
Signal word: Danger
Hazard statements: 315 · H315-H318-H335
Precautionary statements: 261 · P261-P280-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 37 · 37/38-41
Safety Statements: 22 · 22-24/25-39-26
WGK Germany: 3 · 3
HS Code: 29309090 · 29309090
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 1 Skin · Eye Dam. 1Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P332+P317, P362+P364, P403+P233, 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. Each notification may be associated with multiple companies.

Hazard information

Regulatory InformationBenzene, (methylsulfinyl)-: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryMay cause irritation; [Acros Organics MSDS] See Dimethyl sulfoxide.

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
hs_code: 29309090
risk_code: 37/38-41
Signal word: Danger
Symbol(GHS): GHS05,GHS07
hazard_code: Xi
safety_code: 22-24/25-39-26
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H315-H318-H335
Hazard Classifications: Eye Dam. 1Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P280-P305+P351+P338

Chemistry & industry

Applications

UsesMethyl phenyl sulfoxide has been used in the synthesis of:isotopically labelled 1, 3-dithiane, a useful labeled synthonnelfinavir, potent HIV-protease inhibitorsulfoximines and in studies on solvent-water partitioning

General Description(R)-methyl phenyl sulfoxide is an important pharmaceutical intermediate.

Upstream & downstream products

Upstream raw materials

Downstream products

Methyl benzenesulfinate (Dimethylamino)methylphenyloxosulfoniumtetrafluoroborate Benzeneacetonitrile,2-(methylthio)-

Suppliers100 total

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

Shandong chuangyingchemical Co., Ltd.18853181302 · [email protected]

湖南韵邦生物科技股份有限公司85561037 15386497078 · [email protected]

南京凯美西化工有限公司02558748998 18951874644 · [email protected]

Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]

Additional notes

DefinitionChEBI: (methylsulfinyl)benzene is a sulfoxide resulting from the formal oxidation of the sulfur atom of thioanisole. It is a sulfoxide and a member of benzenes. It is functionally related to a thioanisole.