3-Phenylpropane-1-thiol

HCID 90596

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Basic information

CAS: 24734-68-7
Standard SMILES: SCCCc1ccccc1
InChIKey: IUSDGVJFDZRIBR-UHFFFAOYSA-N
Molecular formula: C9H12S
Average molar mass: 152.26 g/mol
Monoisotopic mass: 152.06597138

Names & identifiers

Preferred name: 3-Phenylpropane-1-thiol
IUPAC: 3-phenylpropane-1-thiol
English name: 3-PHENYL-1-PROPANETHIOL
Molecular formula: C9H12S
Molecular weight: 152.26

Names & synonyms

3-Phenylpropane-1-thiolBenzenepropanethiol3-Phenyl-1-propanethiol3-Phenylpropyl mercaptan3-Phenylpropanethiol3-PhenylpropylthiolEINECS 246-440-91-Propanethiol, 3-phenyl-8A56UF58KZ.gamma.-Phenylpropyl mercaptanDTXSID20179464RefChem:95339

Show more names

Benzenepropanethiol.3-Phenylpropan-1-thiol3-Phenylpropylmercaptane

gamma-Phenylpropyl mercaptanDTXCID50101955IUSDGVJFDZRIBR-UHFFFAOYSA-N24734-68-7MFCD000049033-phenyl-propane-1-thiolBenzenepropane-1-thiol3-phenylpropyl thiol

Database identifiers

CAS: 24734-68-7
PubChem CID: 90596
DTXSID: DTXSID20179464
UNII: 8A56UF58KZ
EC Number: 246-440-9
Nikkaji: J286.387A

Properties

Computed structural properties

XLogP: 3.2
Topological polar surface area: 1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 3
Heavy atoms: 10
Formal charge: 0
Complexity: 74.8

Experimental & physicochemical properties

SpringerMaterials PropertiesDielectric constant

Physicochemical properties

Boiling point: 234.76 °C · 234.76°C (estimate)
Density: 1.01 · 1.0100
refractive index: 1.5494 · 1.5494
pka: 10.32 · 10.32±0.10(Predicted)
CAS DataBase Reference: 24734 · 24734-68-7
FDA UNII: 8 A56UF58KZ · 8A56UF58KZ
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 332 · H332-H312-H315-H302-H319-H335
Precautionary statements: 261 · P261-P271-P304+P340-P312-P264-P280-P305+P351+P338-P337+P313P-P280-P302+P352-P312-P322-P363-P501-P264-P270-P301+P312-P330-P501-P264-P280-P302+P352-P321-P332+P313-P362

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

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

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H332-H312-H315-H302-H319-H335
Precautionary statements: P261-P271-P304+P340-P312-P264-P280-P305+P351+P338-P337+P313P-P280-P302+P352-P312-P322-P363-P501-P264-P270-P301+P312-P330-P501-P264-P280-P302+P352-P321-P332+P313-P362