{[(2-chlorophenyl)methylidene]amino}thiourea

• ChemBase ID: 86527
• Molecular Formular: C8H8ClN3S
• Molecular Mass: 213.68722
• Monoisotopic Mass: 213.01274595
• SMILES: N(=C\c1ccccc1Cl)/NC(=S)N
• Canonical SMILES: NC(=S)N/N=C/c1ccccc1Cl
• InChI: InChI=1S/C8H8ClN3S/c9-7-4-2-1-3-6(7)5-11-12-8(10)13/h1-5H,(H3,10,12,13)
• InChIKey: ZGPJVXICCFYSRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[(2-chlorophenyl)methylidene]amino}thiourea; [(E)-[(2-chlorophenyl)methylidene]amino]thiourea
• IUPAC Traditional name: [(2-chlorophenyl)methylidene]aminothiourea; (E)-[(2-chlorophenyl)methylidene]aminothiourea
• Synonyms: 2-(2-chlorobenzylidene)hydrazine-1-carbothioamide; 2-Chlorobenzaldehyde thiosemicarbazone; [[(2-chlorophenyl)methylidene]amino]thiourea; 2-氯苯甲醛半卡巴腙

Database IDs

• CAS Number: 5706-78-5
• MDL Number: MFCD00022154
• PubChem SID: 162073643
• PubChem CID: 6864754

CALCULATED PROPERTIES

• Acid pKa: 11.705357
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 2.2692847
• LogD (pH = 7.4): 2.2693267
• Log P: 2.269329
• Molar Refractivity: 59.0374 cm^3
• Polarizability: 22.311327 Å^3
• Polar Surface Area: 50.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 210 - 212°C; ca 210°C dec.
• Hydrophobicity(logP): 2.802

Safety Information

• RTECS: CU5235000
• European Hazard Symbols: X
• Risk Statements: 22
• Safety Statements: 36
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H302
• GHS Precautionary statements: P264-P270-P301+P312-P330-P501A

Product Information

• Purity: 95%; 98%