2-bromo-1-isothiocyanato-4-(propan-2-yl)benzene

• ChemBase ID: 73372
• Molecular Formular: C10H10BrNS
• Molecular Mass: 256.1621
• Monoisotopic Mass: 254.97173233
• SMILES: Brc1c(ccc(c1)C(C)C)N=C=S
• Canonical SMILES: S=C=Nc1ccc(cc1Br)C(C)C
• InChI: InChI=1S/C10H10BrNS/c1-7(2)8-3-4-10(12-6-13)9(11)5-8/h3-5,7H,1-2H3
• InChIKey: HEMKZBSGCAZNJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-isothiocyanato-4-(propan-2-yl)benzene
• IUPAC Traditional name: 2-bromo-4-isopropyl-1-isothiocyanatobenzene
• Synonyms: 2-Bromo-4-isopropylphenyl isothiocyanate

Database IDs

• MDL Number: MFCD01313223
• PubChem SID: 162038292
• PubChem CID: 2735579

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.008832
• LogD (pH = 7.4): 5.008833
• Log P: 5.008833
• Molar Refractivity: 64.9345 cm^3
• Polarizability: 24.17009 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant