(4-chlorophenyl)thiourea

• ChemBase ID: 52080
• Molecular Formular: C7H7ClN2S
• Molecular Mass: 186.66188
• Monoisotopic Mass: 186.00184691
• SMILES: N(C(=S)N)c1ccc(cc1)Cl
• Canonical SMILES: NC(=S)Nc1ccc(cc1)Cl
• InChI: InChI=1S/C7H7ClN2S/c8-5-1-3-6(4-2-5)10-7(9)11/h1-4H,(H3,9,10,11)
• InChIKey: XVEFWRUIYOXUGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-chlorophenyl)thiourea
• IUPAC Traditional name: 4-chlorophenylthiourea
• Synonyms: 1-(p-Chlorophenyl)-2-thio-urea; N'-(4-Chlorophenyl)carbamimidothioic Acid; NSC 72217; α-(4-Chlorophenyl)thio Urea; 1-(4-Chlorophenyl)-2-thiourea; N-(4-chlorophenyl)thiourea; 1-Chloro-4-thioureidobenzene; 1-(Carbamothioylamino)-4-chlorobenzene; 4-Chlorophenylthiourea; N-(4-Chlorophenyl)thiourea; 4-氯苯基硫脲

Database IDs

• CAS Number: 3696-23-9
• EC Number: 223-022-4
• MDL Number: MFCD00022168
• Beilstein Number: 973258
• PubChem SID: 162056843
• PubChem CID: 735843

CALCULATED PROPERTIES

• Acid pKa: 9.545515
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 2.3712878
• LogD (pH = 7.4): 2.3683844
• Log P: 2.371325
• Molar Refractivity: 52.3934 cm^3
• Polarizability: 19.728937 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Methanol
• Apperance: Beige Solid
• Melting Point: 160-170°C; 177-181°C; 177-182°C; 182 - 184°C; 183°C
• Hydrophobicity(logP): 1.76

Safety Information

• Storage Warning: IRRITANT; Very Toxic/Irritant
• RTECS: YS7175000
• European Hazard Symbols: Highly toxic (T+)
• UN Number: UN2811
• Hazard Class: 6.1
• Packing Group: II
• Risk Statements: 28
• Safety Statements: 28-36/37-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H300
• GHS Precautionary statements: P280F-P301+P310-P302+P350-P330-P501A

Product Information

• Purity: 95%; 97%; 98%