3-chloro-4-hydroxy-5-methylbenzonitrile

• ChemBase ID: 63071
• Molecular Formular: C8H6ClNO
• Molecular Mass: 167.59234
• Monoisotopic Mass: 167.0137915
• SMILES: c1(Cl)cc(C#N)cc(C)c1O
• Canonical SMILES: N#Cc1cc(C)c(c(c1)Cl)O
• InChI: InChI=1S/C8H6ClNO/c1-5-2-6(4-10)3-7(9)8(5)11/h2-3,11H,1H3
• InChIKey: LCZDCHYPSLUZID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-hydroxy-5-methylbenzonitrile
• IUPAC Traditional name: 3-chloro-4-hydroxy-5-methylbenzonitrile
• Synonyms: 3-Chloro-5-methyl-4-hydroxybenzonitrile

Database IDs

• CAS Number: 173900-45-3
• MDL Number: MFCD08689583
• PubChem SID: 162028810
• PubChem CID: 19038348

CALCULATED PROPERTIES

• Acid pKa: 6.685681
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6160054
• LogD (pH = 7.4): 1.8677275
• Log P: 2.6432428
• Molar Refractivity: 43.6065 cm^3
• Polarizability: 16.43578 Å^3
• Polar Surface Area: 44.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%