5-(chloromethyl)-1-[4-(difluoromethoxy)phenyl]-1H-1,2,3,4-tetrazole

• ChemBase ID: 262148
• Molecular Formular: C9H7ClF2N4O
• Molecular Mass: 260.6278864
• Monoisotopic Mass: 260.02764498
• SMILES: n1(c(nnn1)CCl)c1ccc(OC(F)F)cc1
• Canonical SMILES: ClCc1nnnn1c1ccc(cc1)OC(F)F
• InChI: InChI=1S/C9H7ClF2N4O/c10-5-8-13-14-15-16(8)6-1-3-7(4-2-6)17-9(11)12/h1-4,9H,5H2
• InChIKey: SBYACUYBUOFDHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(chloromethyl)-1-[4-(difluoromethoxy)phenyl]-1H-1,2,3,4-tetrazole
• IUPAC Traditional name: 5-(chloromethyl)-1-[4-(difluoromethoxy)phenyl]-1,2,3,4-tetrazole
• Synonyms: 5-(chloromethyl)-1-[4-(difluoromethoxy)phenyl]-1H-1,2,3,4-tetrazole

Database IDs

• MDL Number: MFCD11185601
• PubChem SID: 164318058
• PubChem CID: 43145934

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4401658
• LogD (pH = 7.4): 2.4401658
• Log P: 2.4401658
• Molar Refractivity: 58.6589 cm^3
• Polarizability: 21.533762 Å^3
• Polar Surface Area: 52.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.169

Product Information

• Purity: 95%