2,5-dimethylbenzonitrile

• ChemBase ID: 8447
• Molecular Formular: C9H9N
• Molecular Mass: 131.17446
• Monoisotopic Mass: 131.07349929
• SMILES: C(#N)c1c(C)ccc(c1)C
• Canonical SMILES: N#Cc1cc(C)ccc1C
• InChI: InChI=1S/C9H9N/c1-7-3-4-8(2)9(5-7)6-10/h3-5H,1-2H3
• InChIKey: OZOQTENKIVKILK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethylbenzonitrile
• IUPAC Traditional name: benzonitrile, 2,5-dimethyl-
• Synonyms: 2,5-Dimethylbenzonitrile

Database IDs

• CAS Number: 13730-09-1
• EC Number: 237-297-3
• MDL Number: MFCD00001793
• PubChem SID: 160971754
• PubChem CID: 83688

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8561847
• LogD (pH = 7.4): 2.8561847
• Log P: 2.8561847
• Molar Refractivity: 41.862 cm^3
• Polarizability: 15.710631 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 13-14°C

Safety Information

• Storage Warning: IRRITANT-HARMFUL
• RTECS: DI4357900
• TSCA Listed: false

Product Information

• Purity: 97%; 98%

DETAILS

MP Biomedicals - 05212906

MP Biomedicals Rare Chemical collection