3-chloro-2,2-dimethylpropanal

• ChemBase ID: 286198
• Molecular Formular: C5H9ClO
• Molecular Mass: 120.57736
• Monoisotopic Mass: 120.03419259
• SMILES: C(C=O)(CCl)(C)C
• Canonical SMILES: ClCC(C=O)(C)C
• InChI: InChI=1S/C5H9ClO/c1-5(2,3-6)4-7/h4H,3H2,1-2H3
• InChIKey: ITSRYBRMKMEYHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-2,2-dimethylpropanal
• IUPAC Traditional name: 3-chloro-2,2-dimethylpropanal
• Synonyms: 3-chloro-2,2-dimethylpropanal

Database IDs

• MDL Number: MFCD19232108
• PubChem SID: 180671729
• PubChem CID: 11126235

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.4913951
• LogD (pH = 7.4): 1.4913951
• Log P: 1.4913951
• Molar Refractivity: 30.2464 cm^3
• Polarizability: 11.862421 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.296

Product Information

• Purity: 95%