CAS 622-52-6 p-Tolylthiourea (HCID 722833)

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Basic information

CAS: 622-52-6
Standard SMILES: Cc1ccc(NC(N)=S)cc1
InChIKey: VXLFMCZPFIKKDZ-UHFFFAOYSA-N
Molecular formula: C8H10N2S
Average molar mass: 166.25 g/mol
Monoisotopic mass: 166.05646932

Names & identifiers

Preferred name: p-Tolylthiourea
IUPAC: (4-methylphenyl)thiourea
English name: 4-Methylphenylthiourea
Molecular formula: C8H10N2S
Molecular weight: 166.24

Names & synonyms

p-Tolylthiourea(4-methylphenyl)thioureaRefChem:858255210-740-8622-52-61-(p-Tolyl)thiourea1-p-Tolylthiourea4-MethylphenylthioureaN-(4-Methylphenyl)thiourea1-(4-Methylphenyl)-2-thioureaUrea, 2-thio-1-p-tolyl-N-p-Tolylthiourea

Show more names

p-tolythiourea4-Tolythioureap-Tolythiourea,97%p-Tolylthiourea >p-tolylthiocarbamide2-thio-1-p-tolyl-ure2-THIO-1-P-TOLYLUREA

Thiourea, (4-methylphenyl)-p-Tolylthiocarbamide4-TolylthioureaMFCD000411901-(4-methylphenyl)thioureaNSC 28041AI3-61384(p-Methylphenyl)thiourea

Database identifiers

CAS: 622-52-6
PubChem CID: 722833
DTXSID: DTXSID40211239
ChEMBL: CHEMBL1088360
UNII: SL946R8H7J
EC Number: 210-740-8
Nikkaji: J30.212K

Properties

Computed structural properties

XLogP: 1.1
Topological polar surface area: 70.1 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 1
Rotatable bonds: 1
Heavy atoms: 11
Formal charge: 0
Complexity: 139

Physicochemical properties

Melting point: 186 °C · 186 °C
Boiling point: 282.5 · 282.5±33.0 °C(Predicted)
Density: 1.242 · 1.242±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
solubility: almost transparency in hot Methanol
form: powder to crystal
pka: 13.39 · 13.39±0.70(Predicted)
color: White to Almost white
BRN: 2086619 · 2086619
CAS DataBase Reference: 622 · 622-52-6(CAS DataBase Reference)
FDA UNII: 946 R8H7J · SL946R8H7J
Symbol(GHS): 6 · GHS06
Signal word: Danger
Hazard statements: 301 · H301
Precautionary statements: 264 · P264-P270-P301+P310a-P321-P405-P501a
Hazard Codes: Xi

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H301 (87.5%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 8 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.