2-fluoro-6-methylbenzaldehyde

• ChemBase ID: 100613
• Molecular Formular: C8H7FO
• Molecular Mass: 138.1389832
• Monoisotopic Mass: 138.04809306
• SMILES: O=Cc1c(cccc1C)F
• Canonical SMILES: O=Cc1c(C)cccc1F
• InChI: InChI=1S/C8H7FO/c1-6-3-2-4-8(9)7(6)5-10/h2-5H,1H3
• InChIKey: BGQBJWPZBBMKEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-6-methylbenzaldehyde
• IUPAC Traditional name: 2-fluoro-6-methylbenzaldehyde
• Synonyms: 3-Fluoro-2-formyltoluene; 2-Fluoro-6-methylbenzaldehyde; 2-Fluoro-6-methylbenzaldehyde; 2-氟-6-甲基苯甲醛

Database IDs

• CAS Number: 117752-04-2
• MDL Number: MFCD09258962
• PubChem SID: 162086883
• PubChem CID: 14170517

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: 13.66134 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 1.151 g/mL at 20 °C
• Refractive Index: n20/D 1.525

Safety Information

• Storage Warning: Irritant/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: 95+%; 96%
• Empirical Formula (Hill Notation): C8H7FO

DETAILS

Sigma Aldrich - 686719

Packaging
1 g in glass bottle