1-(3-chloro-2-methylphenyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde

• ChemBase ID: 280023
• Molecular Formular: C14H14ClNO
• Molecular Mass: 247.72006
• Monoisotopic Mass: 247.07639175
• SMILES: n1(c(cc(c1C)C=O)C)c1c(c(Cl)ccc1)C
• Canonical SMILES: O=Cc1cc(n(c1C)c1cccc(c1C)Cl)C
• InChI: InChI=1S/C14H14ClNO/c1-9-7-12(8-17)11(3)16(9)14-6-4-5-13(15)10(14)2/h4-8H,1-3H3
• InChIKey: GAARVPDOFYSWAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chloro-2-methylphenyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde
• IUPAC Traditional name: 1-(3-chloro-2-methylphenyl)-2,5-dimethylpyrrole-3-carbaldehyde
• Synonyms: 1-(3-chloro-2-methylphenyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde

Database IDs

• CAS Number: 710296-43-8
• MDL Number: MFCD02629498
• PubChem SID: 180665554
• PubChem CID: 2899755

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2515
• LogD (pH = 7.4): 3.2515
• Log P: 3.2515
• Molar Refractivity: 82.5398 cm^3
• Polarizability: 27.35951 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.128

Product Information

• Purity: 95%