3-chlorobenzaldehyde

• ChemBase ID: 89424
• Molecular Formular: C7H5ClO
• Molecular Mass: 140.567
• Monoisotopic Mass: 140.00289246
• SMILES: O=Cc1cc(ccc1)Cl
• Canonical SMILES: O=Cc1cccc(c1)Cl
• InChI: InChI=1S/C7H5ClO/c8-7-3-1-2-6(4-7)5-9/h1-5H
• InChIKey: SRWILAKSARHZPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chlorobenzaldehyde
• IUPAC Traditional name: M-chlorobenzaldehyde
• Synonyms: 3-Chlorobenzaldehyde; 3-chlorobenzaldehyde; m-CHLOROBENZALDEHYDE; 3-Chlorobenzaldehyde 98%; 3-氯苯甲醛

Database IDs

• CAS Number: 587-04-2
• EC Number: 209-596-9
• MDL Number: MFCD00003350
• Beilstein Number: 507098
• PubChem SID: 162076304; 24892318; 24854057
• PubChem CID: 11477

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2897928
• LogD (pH = 7.4): 2.2897928
• Log P: 2.2897928
• Molar Refractivity: 37.4468 cm^3
• Polarizability: 14.092895 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16-18°C; 16-18°C; 9-12 °C(lit.)
• Boiling Point: 213-214 °C(lit.); 213-214°C; 213-214°C
• Flash Point: 190.4 °F; 88 °C; 88°C; 88°C(190°F)
• Density: 1.239; 1.241 g/mL at 25 °C(lit.)
• Refractive Index: 1.5640; n20/D 1.563; n20/D 1.563(lit.)

Safety Information

• Storage Warning: Air Sensitive; Irritant/Air Sensitive/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38; R:36/37/38
• Safety Statements: 26-36; 26-37; S:20-25-26-37/39
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H315-H319-H335-H227
• GHS Precautionary statements: P261-P305 + P351 + P338; P280G-P305+P351+P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥95.0% (GC); 97%
• Grade: purum
• Impurities: ≤2% 3-chlorobenzoic acid
• Linear Formula: ClC6H4CHO

DETAILS

Sigma Aldrich - C23403

Packaging
25, 100, 500 g in glass bottle