3,5-bis(chloromethyl)-4-methylbenzoic acid

• ChemBase ID: 228329
• Molecular Formular: C10H10Cl2O2
• Molecular Mass: 233.0912
• Monoisotopic Mass: 232.00578492
• SMILES: c1(C(=O)O)cc(c(c(c1)CCl)C)CCl
• Canonical SMILES: ClCc1cc(cc(c1C)CCl)C(=O)O
• InChI: InChI=1S/C10H10Cl2O2/c1-6-8(4-11)2-7(10(13)14)3-9(6)5-12/h2-3H,4-5H2,1H3,(H,13,14)
• InChIKey: JTSSWUSQLDYRTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-bis(chloromethyl)-4-methylbenzoic acid
• IUPAC Traditional name: 3,5-bis(chloromethyl)-4-methylbenzoic acid
• Synonyms: 3,5-Bis-chloromethyl-4-methyl-benzoic acid

Database IDs

• CAS Number: 37908-90-0
• MDL Number: MFCD03957586
• PubChem SID: 164284239
• PubChem CID: 2429009

CALCULATED PROPERTIES

• Acid pKa: 4.1870193
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9877563
• LogD (pH = 7.4): 0.27648768
• Log P: 3.3187344
• Molar Refractivity: 58.0892 cm^3
• Polarizability: 21.815372 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 157 - 159°C
• Hydrophobicity(logP): 3.408

Product Information

• Purity: 95%