2-chloro-5-methylbenzonitrile

• ChemBase ID: 10673
• Molecular Formular: C8H6ClN
• Molecular Mass: 151.59294
• Monoisotopic Mass: 151.01887688
• SMILES: c1(ccc(c(c1)C#N)Cl)C
• Canonical SMILES: N#Cc1cc(C)ccc1Cl
• InChI: InChI=1S/C8H6ClN/c1-6-2-3-8(9)7(4-6)5-10/h2-4H,1H3
• InChIKey: ZTIPZBJOLLKLTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-methylbenzonitrile
• IUPAC Traditional name: 2-chloro-5-methylbenzonitrile
• Synonyms: 2-Chloro-5-methylbenzonitrile

Database IDs

• CAS Number: 4387-32-0
• MDL Number: MFCD00045595
• PubChem SID: 160973980
• PubChem CID: 12557200

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.946808
• LogD (pH = 7.4): 2.946808
• Log P: 2.946808
• Molar Refractivity: 41.6256 cm^3
• Polarizability: 15.800413 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 113°C/7mm

Safety Information

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

Product Information

• Purity: 97%

DETAILS

MP Biomedicals - 05207848

MP Biomedicals Rare Chemical collection