CAS 645-54-5 2-Phenylethanethioamide (HCID 731368)

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Basic information

CAS: 645-54-5
Standard SMILES: NC(=S)Cc1ccccc1
InChIKey: CJXBHFANXQMZBF-UHFFFAOYSA-N
Molecular formula: C8H9NS
Average molar mass: 151.23 g/mol
Monoisotopic mass: 151.04557046

Names & identifiers

Preferred name: 2-Phenylethanethioamide
IUPAC: 2-phenylethanethioamide
English name: 2-Phenylethanethioamide
Molecular formula: C8H9NS
Molecular weight: 151.23

Names & synonyms

2-PhenylethanethioamideRefChem:478166678-916-0645-54-52-PhenylthioacetamideBenzeneethanethioamidePhenylthioacetamidePhenylacetothioamideMFCD00022177Acetamide, 2-phenylthio-2-PHENYLETHANIMIDOTHIOIC ACIDNSC-52357

Show more names

NSC 52357NSC 235948OTAVA-BB BB70188904382-Phenylthioacetamide>Acetamide, 2-phenylthio-2-Phenylthioacetamide, 97%

NSC-235948Benzeneethanimidothioic acid1-amino-2-phenylethane-1-thione65680-26-4NSC52357a-phenylthioacetamide2-phenyl-thioacetamidealpha-phenylthioacetamide

Database identifiers

CAS: 645-54-5
PubChem CID: 731368
DTXSID: DTXSID40983060
UNII: LLS5738GKL
EC Number: 678-916-0
Nikkaji: J114.006J

Properties

Computed structural properties

XLogP: 1
Topological polar surface area: 58.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 2
Heavy atoms: 10
Formal charge: 0
Complexity: 116

Physicochemical properties

Melting point: 96 · 96-98°C
Boiling point: 277.3 · 277.3±33.0℃ (760 Torr)
Density: 1.155 · 1.155±0.06 g/cm3 (20 ºC 760 Torr)
Flash point: 121.5 · 121.5±25.4℃
storage temp.: 2 · Storage temp. 2-8°C
pka: 13.1 · 13.10±0.29(Predicted)
form: powder to crystal
color: White to Orange to Green
Water Solubility: Slightly Soluble in water (1.8 g/L) (25°C).
InChI: InChI=1S/C8H9NS/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,9,10)
InChIKey: CJXBHFANXQMZBF-UHFFFAOYSA-N
SMILES: C1(CC(N)=S)=CC=CC=C1
FDA UNII: 5738 GKL · LLS5738GKL
Symbol(GHS): 6 · GHS06
Signal word: Warning
Hazard statements: 301 · H301-H315-H319-H335

Safety & regulation

GHS classification

GHS Classification · 6 items

This chemical does not meet GHS hazard criteria for 11.1% (1 of 9) of reports.

Warning

H302+H312+H332 (11.1%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]；H302 (77.8%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (22.2%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (88.9%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (88.9%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (22.2%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (77.8%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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)

Aggregated GHS information provided per 9 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Reported as not meeting GHS hazard criteria per 1 of 9 reports by companies.；There are 5 notifications provided by 8 of 9 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

Hazard Classes and CategoriesAcute Tox. 4 (77.8%)；Acute Tox. 4 (22.2%)；Skin Irrit. 2 (88.9%)；Eye Irrit. 2A (88.9%)；Acute Tox. 4 (22.2%)；STOT SE 3 (77.8%)

Safety data

hs_code: 2924190090
Signal word: Warning
Symbol(GHS): GHS06

Chemistry & industry

Applications

Uses2-Phenylthioacetamide find extensive use in organic synthesis. N-bromo and N-chloro succinimides are halogenating agents. Phthalimides are used in the synthesis of primary amines.