CAS 1073-72-9 4-(Methylthio)phenol (HCID 14086)

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Basic information

CAS: 1073-72-9
Standard SMILES: CSc1ccc(O)cc1
InChIKey: QASBCTGZKABPKX-UHFFFAOYSA-N
Molecular formula: C7H8OS
Average molar mass: 140.2 g/mol
Monoisotopic mass: 140.02958588

Overview

4-(methylsulfanyl)phenol is a member of phenols and an aryl sulfide.

Names & identifiers

Preferred name: 4-(Methylthio)phenol
IUPAC: 4-methylsulfanylphenol
English name: 4-(Methylthio)phenol
Molecular formula: C7H8OS
Molecular weight: 140.2

Names & synonyms

4-(Methylthio)phenol1073-72-94-(Methylmercapto)phenolPhenol, 4-(methylthio)-p-(Methylthio)phenol4-Methylmercaptophenolp-HydroxythioanisolePHENOL, p-(METHYLTHIO)-p-Hydroxyphenyl methyl sulfide4-Hydroxyphenyl methyl sulfide9T83QI0Z1LNSC-75840

Show more names

FEXI-0034-Methtyl phenolMethylMercapto)pheno4-(methylthio)-phenop-(methylthio)-phenoOf (Methylthio) phenol

DTXSID3051547RefChem:97515DTXCID4030099214-031-44-methylsulfanylphenol4-(Methylsulfanyl)phenol4-HydroxythioanisoleMFCD00002351

Database identifiers

CAS: 1073-72-9
PubChem CID: 14086
DTXSID: DTXSID3051547
ChEBI: CHEBI:38862
UNII: 9T83QI0Z1L
EC Number: 214-031-4
Nikkaji

Properties

Computed structural properties

XLogP: 2.1
Topological polar surface area: 45.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 9
Formal charge: 0
Complexity: 77

Experimental & physicochemical properties

LogP1.78

Physicochemical properties

Melting point: 84 · 84-86 (lit.)
Boiling point: 153 · 153-156 °C/20 mmHg (lit.)
Density: 1.1182 · 1.1182 (rough estimate)
refractive index: 1.553 · 1.5530 (estimate)
Flash point: 153 · 153-156°C/20mm
storage temp.: Inert atmosphere,Room Temperature
solubility: soluble in Chloroform, Methanol
form: Powder or Crystalline Powder
pka: 9.53 · 9.53(at 25℃)
color: White to pale brown
Water Solubility: 9.59 g/ · Soluble in water 9.59 g/ l.
InChI: 1S/C7H8OS/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H3
InChIKey: QASBCTGZKABPKX-UHFFFAOYSA-N

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 2% (1 of 50) of reports.

Warning

H315 (98%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 50 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (98%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
tsca: TSCA listed
rtecs: SM1578500
ridadr: UN 3335
hs_code: 29309090
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36-37
hazard_class: STENCH
Storage Class: 11 - Combustible Solids
Hazard statements: H302+H312+H332-H319-H412-H315-H335
Limited Quantities: 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationPhenol, 4-(methylthio)-: INACTIVE

Applications · 2 items

Uses4-(Methylmercapto)phenol [4-(Methylthio)phenol] may be used in the preparation of phosphoramidodithioate intermediates for the synthesis of sulprofos amidate.

General Description4-(Methylmercapto)phenol (4MP) mediates the removal of benzyloxycarbonyl and O-benzyl protecting groups by accepting the benzyl groups during the acidolytic cleavage with trifluoroacetic acid. The presence of hydroxyl group in the para position enhances the rate of hydrodesulfurization (HDS) of 4MP.