CAS 4410-99-5 2-Phenylethanethiol (HCID 78126)

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Basic information

CAS: 4410-99-5
Standard SMILES: SCCc1ccccc1
InChIKey: ZMRFRBHYXOQLDK-UHFFFAOYSA-N
Molecular formula: C8H10S
Average molar mass: 138.23 g/mol
Monoisotopic mass: 138.05032149

Names & identifiers

Preferred name: 2-Phenylethanethiol
IUPAC: 2-phenylethanethiol
English name: 2-Phenylethanethiol
Molecular formula: C8H10S
Molecular weight: 138.23

Names & synonyms

2-Phenylethanethiol4410-99-5Phenethyl mercaptanBenzeneethanethiolPhenylethyl mercaptan2-phenyl-1-ethanethiolPhenylethylthiolUNII-I4TH2T2INYI4TH2T2INY2-phenethylmercaptanPHENETHYLTHIOLb-Phenylethylmercaptan

Show more names

2-Phenylethane-1-thiol2-PHENYLETHYL MERCAPTAN2-PhenylethylthiolFemano.3894Phenylethanethiol

Benzeneethanethiol, 9CINSC-2616EINECS 224-563-91-Mercapto-2-phenylethaneETHANETHIOL, 2-PHENYL-FEMA NO. 3894FEMA 3894DTXSID60196039

Database identifiers

CAS: 4410-99-5
PubChem CID: 78126
DTXSID: DTXSID60196039
UNII: I4TH2T2INY
EC Number: 224-563-9
Nikkaji: J205.789A

Properties

Computed structural properties

XLogP: 2.6
Topological polar surface area: 1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 2
Heavy atoms: 9
Formal charge: 0
Complexity: 65

Experimental & physicochemical properties

Density1.027-1.037

Solubility · 2 items

insoluble in water, soluble in ethanol, triacetin and heptane

(in ethanol)

Boiling Point · 2 items

217.00 to 218.00 °C. @ 760.00 mm Hg

62 °C

Refractive Index1.560-1.615

Physical Descriptionclear, colourless liquid

Kovats Retention Index · 3 items

1147；1147

1176

1622

Physicochemical properties

Melting point: -30 °C · -30°C (estimate)
Boiling point: 217 · 217-218 °C (lit.)
Density: 1.032 g/mL · 1.032 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.560(lit.)
FEMA

Safety & regulation

GHS classification

GHS Classification · 6 items

This chemical does not meet GHS hazard criteria for 9.4% (11 of 117) of reports.

Warning

H302 (88.9%): Harmful if swallowed [Warning Acute toxicity, oral]；H319 (69.2%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 117 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Reported as not meeting GHS hazard criteria per 11 of 117 reports by companies.；There are 4 notifications provided by 106 of 117 reports by companies with hazard statement code(s).；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Regulatory InformationBenzeneethanethiol: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesAcute Tox. 4 (88.9%)；Eye Irrit. 2A (69.2%)

Regulatory information

Regulatory InformationBenzeneethanethiol: Does not have an individual approval but may be used under an appropriate group standard

Safety data

F: 13
PPE: Eyeshields, Gloves, multi-purpose combination respirator cartridge (US)

Chemistry & industry

Pharmacology

Cellular LocationsMembrane

Uses & manufacturing

Use Classification · 2 items

Flavoring Agents -> JECFA Flavorings Index

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Applications · 2 items

Uses2-Phenylethanethiol has been used:in preparation of biicosahedral Au (25) clusters protected with various types of thiol ligandsas derivatization reagent for phosphorylated sequences of peptides, for enhancing ionization efficiency in matrix-assisted laser desorption/ionization mass spectrometry

General DescriptionStructures of 2-phenylethanethiol and its 1:1 water clusters have been studied using resonant two-photon ionization spectroscopy.