4-phenylbenzaldehyde

• ChemBase ID: 92975
• Molecular Formular: C13H10O
• Molecular Mass: 182.2179
• Monoisotopic Mass: 182.07316494
• SMILES: O=Cc1ccc(cc1)c1ccccc1
• Canonical SMILES: O=Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C13H10O/c14-10-11-6-8-13(9-7-11)12-4-2-1-3-5-12/h1-10H
• InChIKey: ISDBWOPVZKNQDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenylbenzaldehyde
• IUPAC Traditional name: 4-phenylbenzaldehyde
• Synonyms: 4-Phenylbenzaldehyde; Biphenyl-4-carboxaldehyde; Biphenyl-4-aldehyde; DIPHENYL-4-CARBOXALDEHYDE; p-PHENYLBENZALDEHYDE; p-PHENYLBENZALDEHYDE; DIPHENYL-4-CARBOXALDEHYDE; 4-Biphenylcarboxaldehyde; 4-Phenylbenzaldehyde 98%; 联苯-4-甲醛; 4-苯基苯甲醛; 对苯基苯甲醛

Database IDs

• CAS Number: 3218-36-8
• EC Number: 221-742-3
• MDL Number: MFCD00006947
• Beilstein Number: 606693
• PubChem SID: 24848634; 24891721; 162079673
• PubChem CID: 76689

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3329735
• LogD (pH = 7.4): 3.3329735
• Log P: 3.3329735
• Molar Refractivity: 57.7782 cm^3
• Polarizability: 23.300684 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 57-59 °C(lit.); 57-59°C; 57-61°C; 58-60 °C
• Boiling Point: 184 °C/11 mmHg(lit.); 184°C/11mm; 184°C/11mm
• Flash Point: 172°C(341°F)
• Density: 1.107

Safety Information

• Storage Warning: Air Sensitive; Irritant/Air Sensitive/Store under Argon
• RTECS: DV1767000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (GC); 98+%; 99%
• Grade: purum
• Linear Formula: C6H5C6H4CHO

DETAILS

MP Biomedicals - 02156160

(Biphenyl-4-aldehyde)
Crystalline

MP Biomedicals - 05216591

MP Biomedicals Rare Chemical collection

Sigma Aldrich - B34680

Packaging
5, 25, 100 g in glass bottle