3-(4-chlorophenyl)benzaldehyde

• ChemBase ID: 91582
• Molecular Formular: C13H9ClO
• Molecular Mass: 216.66296
• Monoisotopic Mass: 216.03419259
• SMILES: O=Cc1cccc(c1)c1ccc(cc1)Cl
• Canonical SMILES: O=Cc1cccc(c1)c1ccc(cc1)Cl
• InChI: InChI=1S/C13H9ClO/c14-13-6-4-11(5-7-13)12-3-1-2-10(8-12)9-15/h1-9H
• InChIKey: JIBHWLKAALCSRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorophenyl)benzaldehyde
• IUPAC Traditional name: 3-(4-chlorophenyl)benzaldehyde
• Synonyms: 4'-Chloro-[1,1'-biphenyl]-3-carboxaldehyde; 4′-Chloro[1,1′-biphenyl]-3-carboxaldehyde; 3-(4-Chlorophenyl)benzaldehyde; 4′-氯[1,1′-联苯]-3-甲醛; 3-(4-氯苯基)苯甲醛

Database IDs

• CAS Number: 139502-80-0
• MDL Number: MFCD03424622
• PubChem SID: 162078281; 24884694
• PubChem CID: 1394238

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.9370182
• LogD (pH = 7.4): 3.9370182
• Log P: 3.9370182
• Molar Refractivity: 62.583 cm^3
• Polarizability: 25.060156 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 56-60 °C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 3077
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 22-36/37/38-51/53
• Safety Statements: 26-36/37-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335-H411
• GHS Precautionary statements: P261-P273-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: 97%
• Linear Formula: ClC6H4C6H4CHO

DETAILS

Sigma Aldrich - 664804

Packaging
1 g in glass bottle
250 mg in glass bottle