4-fluoro-3-methylbenzaldehyde

• ChemBase ID: 7368
• Molecular Formular: C8H7FO
• Molecular Mass: 138.1389832
• Monoisotopic Mass: 138.04809306
• SMILES: c1c(c(cc(c1)C=O)C)F
• Canonical SMILES: O=Cc1ccc(c(c1)C)F
• InChI: InChI=1S/C8H7FO/c1-6-4-7(5-10)2-3-8(6)9/h2-5H,1H3
• InChIKey: NRFKZFFVTGGEQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-3-methylbenzaldehyde
• IUPAC Traditional name: 4-fluoro-3-methylbenzaldehyde
• Synonyms: 4-Fluoro-3-methylbenzaldehyde; 4-Fluoro-3-methylbenzaldehyde; 4-Fluoro-m-tolualdehyde; 4-氟-3-甲基苯甲醛

Database IDs

• CAS Number: 135427-08-6
• EC Number: 000-000-0
• MDL Number: MFCD01631431
• Beilstein Number: 4797794
• PubChem SID: 160970675; 24873796
• PubChem CID: 2734874

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: 13.65994 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 208 °C(lit.); 208°C
• Flash Point: 174.2 °F; 79 °C
• Density: 1.132 g/mL at 25 °C(lit.); 1.15; 1.150
• Refractive Index: 1.521; 1.5210; n20/D 1.522(lit.)
• Hydrophobicity(logP): 2.26

Safety Information

• Storage Warning: Air Sensitive; IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335-H227
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: 95%; 97%
• Linear Formula: FC6H3(CH3)CHO

DETAILS

Sigma Aldrich - 515132

Packaging
5 g in glass bottle