4-fluoro-2-methylbenzaldehyde

• ChemBase ID: 70918
• Molecular Formular: C8H7FO
• Molecular Mass: 138.1389832
• Monoisotopic Mass: 138.04809306
• SMILES: C(=O)c1c(cc(cc1)F)C
• Canonical SMILES: O=Cc1ccc(cc1C)F
• InChI: InChI=1S/C8H7FO/c1-6-4-8(9)3-2-7(6)5-10/h2-5H,1H3
• InChIKey: ADCFIKGEGWFWEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-2-methylbenzaldehyde
• IUPAC Traditional name: 4-fluoro-2-methylbenzaldehyde
• Synonyms: 4-Fluoro-2-methylbenzaldehyde; 5-Fluoro-2-formyltoluene; 4-Fluoro-o-tolualdehyde; 4-Fluoro-2-methylbenzaldehyde; 4-氟-2-甲基苯甲醛

Database IDs

• CAS Number: 63082-45-1
• MDL Number: MFCD02261764
• PubChem SID: 162036626
• PubChem CID: 2783217

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3418715
• LogD (pH = 7.4): 2.3418715
• Log P: 2.3418715
• Molar Refractivity: 37.8996 cm^3
• Polarizability: 13.659315 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 179.6 °F; 82 °C; 82.2°C; 82°C(180°F)
• Density: 1.144; 1.144 g/mL at 25 °C
• Refractive Index: 1.5260; n20/D 1.5260
• Hydrophobicity(logP): 2.26

Safety Information

• Storage Warning: Air Sensitive; IRRITANT; Irritant/Air Sensitive/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; 37/38-41
• Safety Statements: 26-37; 26-39
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H318-H335; H315-H319-H335-H227
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P405-P501A; P261-P280-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%; 95+%; 97%
• Empirical Formula (Hill Notation): C8H7FO

DETAILS

Sigma Aldrich - 684953

Packaging
5 g in glass bottle