1-(3,5-dichlorophenyl)-1H-pyrrole-2-carbaldehyde

• ChemBase ID: 81174
• Molecular Formular: C11H7Cl2NO
• Molecular Mass: 240.08538
• Monoisotopic Mass: 238.99046921
• SMILES: n1(c2cc(cc(c2)Cl)Cl)c(ccc1)C=O
• Canonical SMILES: O=Cc1cccn1c1cc(Cl)cc(c1)Cl
• InChI: InChI=1S/C11H7Cl2NO/c12-8-4-9(13)6-11(5-8)14-3-1-2-10(14)7-15/h1-7H
• InChIKey: GNBDQGBCNPLAQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,5-dichlorophenyl)-1H-pyrrole-2-carbaldehyde
• IUPAC Traditional name: 1-(3,5-dichlorophenyl)pyrrole-2-carbaldehyde
• Synonyms: 1-(3,5-Dichlorophenyl)-1H-pyrrole-2-carboxaldehyde; 1-(3,5-dichlorophenyl)-1H-pyrrole-2-carbaldehyde; 1-(3,5-dichlorophenyl)-1H-pyrrole-2-carboxaldehyde; 1-(3,5-二氯苯基)-1H-吡咯-2-甲醛

Database IDs

• CAS Number: 175136-79-5
• MDL Number: MFCD00174281
• PubChem SID: 162068293
• PubChem CID: 2777016

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7753572
• LogD (pH = 7.4): 3.7753572
• Log P: 3.7753572
• Molar Refractivity: 71.8815 cm^3
• Polarizability: 23.952106 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%