2-(2-bromo-4,5-dimethoxyphenyl)acetonitrile

• ChemBase ID: 6582
• Molecular Formular: C10H10BrNO2
• Molecular Mass: 256.0959
• Monoisotopic Mass: 254.98949057
• SMILES: c1c(c(cc(c1CC#N)Br)OC)OC
• Canonical SMILES: N#CCc1cc(OC)c(cc1Br)OC
• InChI: InChI=1S/C10H10BrNO2/c1-13-9-5-7(3-4-12)8(11)6-10(9)14-2/h5-6H,3H2,1-2H3
• InChIKey: OYPMCZMEPRFUFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-bromo-4,5-dimethoxyphenyl)acetonitrile
• IUPAC Traditional name: 2-(2-bromo-4,5-dimethoxyphenyl)acetonitrile
• Synonyms: 2-Bromo-4,5-dimethoxyphenylacetonitrile; 2-Bromo-4,5-dimethoxybenzyl cyanide; 2-(2-BroMo-4,5-diMethoxyphenyl)acetonitrile

Database IDs

• CAS Number: 51655-39-1
• MDL Number: MFCD00016385
• PubChem SID: 160969889
• PubChem CID: 142869

CALCULATED PROPERTIES

• Acid pKa: 13.018664
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.122353
• LogD (pH = 7.4): 2.1223521
• Log P: 2.122353
• Molar Refractivity: 56.8941 cm^3
• Polarizability: 21.758717 Å^3
• Polar Surface Area: 42.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 87-89°C

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT, IRRITANT-HARMFUL
• TSCA Listed: false

Product Information

• Purity: 98%