(4-bromophenyl)thiourea

• ChemBase ID: 52299
• Molecular Formular: C7H7BrN2S
• Molecular Mass: 231.11288
• Monoisotopic Mass: 229.95133123
• SMILES: N(C(=S)N)c1ccc(cc1)Br
• Canonical SMILES: NC(=S)Nc1ccc(cc1)Br
• InChI: InChI=1S/C7H7BrN2S/c8-5-1-3-6(4-2-5)10-7(9)11/h1-4H,(H3,9,10,11)
• InChIKey: MRVQULNOKCOGHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-bromophenyl)thiourea
• IUPAC Traditional name: 4-bromophenyl thiourea
• Synonyms: 1-(4-Bromophenyl)-2-thiourea; N-(4-Bromophenyl)thiourea; N-(4-bromophenyl)thiourea; N-(4-溴苯基)硫脲

Database IDs

• CAS Number: 2646-30-2
• EC Number: 000-000-0
• MDL Number: MFCD00041176
• Beilstein Number: 2361884
• PubChem SID: 162057062
• PubChem CID: 2735620

CALCULATED PROPERTIES

• Acid pKa: 9.562783
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 2.5359972
• LogD (pH = 7.4): 2.5332065
• Log P: 2.536033
• Molar Refractivity: 55.2114 cm^3
• Polarizability: 20.613626 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178-184°C; 183 - 184°C; 183-184°C
• Hydrophobicity(logP): 1.91

Safety Information

• Storage Warning: IRRITANT
• RTECS: YS3500000
• European Hazard Symbols: Toxic (T)
• UN Number: UN2811
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 25
• Safety Statements: 36-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301
• GHS Precautionary statements: P280F-P301+P310-P330-P501A

Product Information

• Purity: 95%; 97%