3-(3-chlorophenyl)propanal

• ChemBase ID: 143130
• Molecular Formular: C9H9ClO
• Molecular Mass: 168.62016
• Monoisotopic Mass: 168.03419259
• SMILES: c1cc(cc(c1)Cl)CCC=O
• Canonical SMILES: O=CCCc1cccc(c1)Cl
• InChI: InChI=1S/C9H9ClO/c10-9-5-1-3-8(7-9)4-2-6-11/h1,3,5-7H,2,4H2
• InChIKey: GAMNINPBAOTMLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-chlorophenyl)propanal
• IUPAC Traditional name: 3-(3-chlorophenyl)propanal
• Synonyms: 3-(3-Chlorophenyl)propionaldehyde; 3-(3-CHLORO-PHENYL)-PROPIONALDEHYDE; 3-(3-氯苯基)丙醛

Database IDs

• CAS Number: 136415-83-3
• MDL Number: MFCD07772911
• PubChem SID: 162237352
• PubChem CID: 10419579

CALCULATED PROPERTIES

• Acid pKa: 17.315403
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.500991
• LogD (pH = 7.4): 2.500991
• Log P: 2.500991
• Molar Refractivity: 45.846 cm^3
• Polarizability: 17.784388 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >110 °C; >230 °F
• Density: 1.145 g/mL at 25 °C
• Refractive Index: n20/D 1.539

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-37/38-41
• Safety Statements: 26-39
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H317-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338

Product Information

• Purity: 95%; 98%
• Empirical Formula (Hill Notation): C9H9ClO

DETAILS

Sigma Aldrich - 715786

Packaging
1 g in glass bottle