6-bromo-2,2-difluoro-2H-1,3-benzodioxol-5-amine

• ChemBase ID: 94563
• Molecular Formular: C7H4BrF2NO2
• Molecular Mass: 252.0129664
• Monoisotopic Mass: 250.93934681
• SMILES: O1c2cc(c(cc2OC1(F)F)N)Br
• Canonical SMILES: Brc1cc2OC(Oc2cc1N)(F)F
• InChI: InChI=1S/C7H4BrF2NO2/c8-3-1-5-6(2-4(3)11)13-7(9,10)12-5/h1-2H,11H2
• InChIKey: ZKILVLUCVYGVMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-2,2-difluoro-2H-1,3-benzodioxol-5-amine
• IUPAC Traditional name: 6-bromo-2,2-difluoro-1,3-benzodioxol-5-amine
• Synonyms: 6-Bromo-2,2-difluoro-1,3-benzodioxol-5-amine; 2-Bromo-4,5-(difluoromethylenedioxy)aniline; 5-Amino-6-bromo-2,2-difluoro-1,3-benzodioxole 96%

Database IDs

• CAS Number: 887267-84-7
• MDL Number: MFCD04972651
• PubChem SID: 162081217
• PubChem CID: 40427075

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.928482
• LogD (pH = 7.4): 2.9290433
• Log P: 2.9290504
• Molar Refractivity: 42.218 cm^3
• Polarizability: 16.799963 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive