CAS 53339-53-0 (4-Sulfanylphenyl)methanol (HCID 4677905)

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Basic information

CAS: 53339-53-0
Standard SMILES: OCc1ccc(S)cc1
InChIKey: XBKHQENGCLDART-UHFFFAOYSA-N
Molecular formula: C7H8OS
Average molar mass: 140.2 g/mol
Monoisotopic mass: 140.02958588

Names & identifiers

Preferred name: (4-Sulfanylphenyl)methanol
IUPAC: (4-sulfanylphenyl)methanol
English name: 4-Mercaptobenzyl alcohol
Molecular formula: C7H8OS
Molecular weight: 140.2

Names & synonyms

(4-sulfanylphenyl)methanolRefChem:403114823-269-353339-53-04-Mercaptobenzyl alcohol(4-mercaptophenyl)methanolBenzenemethanol,4-mercapto-4-Mercapto benzyl alcohol4-Mercaptobenzyl Alcohol, 90%4-(Hydroxymethyl)thiophenol4-Mercapto-benzenemethanolMFCD00041529

Show more names

JACS-53339-53-04-benliujibenjiaquan4-Mercaptobenzalcohol

4-Mercaptobenzyl Alcohol, 90per centBenzenemethanol, 4-mercapto-(4-mercapto-phenyl)-methanolBenzenemethanol, 4-mercapto- (9CI)4-Mercaptobenzyl alc4-mercapto benzylalcohol4-Mercaptobenzylalcohol 97%SCHEMBL544552

Database identifiers

CAS: 53339-53-0
PubChem CID: 4677905
DTXSID: DTXSID40405479
EC Number: 823-269-3
Nikkaji: J707.860I

Properties

Computed structural properties

XLogP: 1.5
Topological polar surface area: 21.2 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 9
Formal charge: 0
Complexity: 77

Physicochemical properties

Melting point: 52 · 52-54°C
Boiling point: 277.7 · 277.7±15.0 °C(Predicted)
Density: 1.21 · 1.210±0.06 g/cm3(Predicted)
storage temp.: 2 · Inert atmosphere,2-8°C
solubility: Chloroform (Slightly), Methanol (Slightly)
pka: 6.51 · 6.51±0.10(Predicted)
form: Solid
color: White to Light Yellow
Stability: Dimerizes Readily - Store Under Inert Atmosphere
CAS DataBase Reference: 53339 · 53339-53-0(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H335-H319
Precautionary statements: 264 · P264-P270-P301+P312-P330-P501-P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
HS Code: 2930909899 · 2930909899

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 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 (50%)

Safety data

hs_code: 2930909899
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302-H315-H335-H319
Precautionary statements: P264-P270-P301+P312-P330-P501-P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P