2-Phenylethanethioamide - CAS 645-54-5

Catalog:	BB053551
Product Name:	2-Phenylethanethioamide
CAS:	645-54-5
Synonyms:	Benzeneethanethioamide; 2-Phenylthioacetamide; Phenylthioacetamide

Technical Data

Safety and Hazards

Computed Properties

IUPAC Name:	2-phenylethanethioamide
Molecular Weight:	151.23
Molecular Formula:	C8H9NS
Canonical SMILES:	C1=CC=C(C=C1)CC(=S)N
InChI:	InChI=1S/C8H9NS/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,9,10)
InChI Key:	CJXBHFANXQMZBF-UHFFFAOYSA-N
Boiling Point:	277.3±33.0°C
Melting Point:	96-98°C
Purity:	98%
Density:	1.155±0.06 g/cm3
Appearance:	White to Orange to Green Powder to Crystal

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Sulfur Compounds

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3-(Trifluoromethylthio)phenyl isothiocyanate
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GHS Hazard Statement:	H302+H312+H332 (14.29%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]; H302 (85.71%): Harmful if swallowed [Warning Acute toxicity, oral]; H312 (14.29%): Harmful in contact with skin [Warning Acute toxicity, dermal]; H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]; H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]; H332 (14.29%): Harmful if inhaled [Warning Acute toxicity, inhalation]; H335 (85.71%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement:	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
Signal Word:	Warning

Complexity:	116
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	151.04557046
Formal Charge:	0
Heavy Atom Count:	10
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	151.04557046
Rotatable Bond Count:	2
Topological Polar Surface Area:	58.1
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1