[(4-amino-3-bromophenyl)sulfanyl]formonitrile

• ChemBase ID: 233221
• Molecular Formular: C7H5BrN2S
• Molecular Mass: 229.097
• Monoisotopic Mass: 227.93568117
• SMILES: C(#N)Sc1cc(c(cc1)N)Br
• Canonical SMILES: N#CSc1ccc(c(c1)Br)N
• InChI: InChI=1S/C7H5BrN2S/c8-6-3-5(11-4-9)1-2-7(6)10/h1-3H,10H2
• InChIKey: UUQUVDNHTRZTCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-amino-3-bromophenyl)sulfanyl]formonitrile
• IUPAC Traditional name: [(4-amino-3-bromophenyl)sulfanyl]formonitrile
• Synonyms: 4-amino-3-bromophenyl thiocyanate

Database IDs

• CAS Number: 7493-98-3
• MDL Number: MFCD04618254
• PubChem SID: 164289131
• PubChem CID: 3812421

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2101552
• LogD (pH = 7.4): 2.2104683
• Log P: 2.2104723
• Molar Refractivity: 52.2466 cm^3
• Polarizability: 19.05681 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.521

Product Information

• Purity: 95%