CAS 17518-50-2 Acetamide, 2,2-diphenylthio- (HCID 2734828)

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Basic information

CAS: 17518-50-2
Standard SMILES: NC(=S)C(c1ccccc1)c1ccccc1
InChIKey: QMAWTTMRRXVHNI-UHFFFAOYSA-N
Molecular formula: C14H13NS
Average molar mass: 227.33 g/mol
Monoisotopic mass: 227.07687042

Names & identifiers

Preferred name: Acetamide, 2,2-diphenylthio-
IUPAC: 2,2-diphenylethanethioamide
English name: Diphenyl-thioacetamide
Molecular formula: C14H13NS
Molecular weight: 227.32

Names & synonyms

2,2-DiphenylthioacetamideDiphenylthioacetamideAcetamide, 2,2-diphenylthio-Benzeneethanethioamide, alpha-phenyl-alpha-PhenylbenzeneethanethioamideBRN 2329441DTXSID001699494-09-00-02516 (Beilstein Handbook Reference)RefChem:314300DTXCID1092440Benzeneethanethioamide, alpha-phenyl-(9CI)2,2-diphenylethanethioamide

Show more names

Diphenyl-thioacetamide2,2-diphenylthio-acetamidDiphenylthioacetamide,97%α-PhenylbenzeneethanethioamideBenzeneethanethioamide, α-phenyl-alpha-phenyl-benzeneethanethioamid

17518-50-2MFCD01670747Benzeneethanethioamide,a-phenyl-DiphenylethanethioamideSCHEMBL50523582,2-diphenylethanimidothioic acidQMAWTTMRRXVHNI-UHFFFAOYSA-N1-amino-2,2-diphenylethane-1-thione

Database identifiers

CAS: 17518-50-2
PubChem CID: 2734828
DTXSID: DTXSID00169949
EC Number: 674-620-0
Nikkaji: J2.278.802G

Properties

Computed structural properties

XLogP: 3
Topological polar surface area: 58.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 3
Heavy atoms: 16
Formal charge: 0
Complexity: 209

Physicochemical properties

Melting point: 143 · 143-146 °C
Boiling point: 382.7 · 382.7±52.0 °C(Predicted)
Density: 1.167 · 1.167±0.06 g/cm3(Predicted)
pka: 12.9 · 12.90±0.29(Predicted)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 332 · H332-H312-H319-H335-H302-H315
Precautionary statements: 280 · P280-P302+P352-P312-P322-P363-P501-P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P-P264-P270-P301+P312-P330-P501-P261-P271-P304+P340-P312
Hazard Codes: Xn
Risk Statements: 22 · 22
RIDADR: 2811 · UN2811
HazardClass: 6.1 · 6.1
HS Code: 29309099 · 29309099
Limited Quantities: 5 L · 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
Excepted Quantities

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

ridadr: UN2811
hs_code: 29309099
risk_code: 22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn
hazard_class: 6.1
Hazard statements: H332-H312-H319-H335-H302-H315
Limited Quantities: 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Precautionary statements: P280-P302+P352-P312-P322-P363-P501-P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P-P264-P270-P301+P312-P330-P501-P261-P271-P304+P340-P312