5-fluoro-2-methylbenzaldehyde

• ChemBase ID: 67705
• Molecular Formular: C8H7FO
• Molecular Mass: 138.1389832
• Monoisotopic Mass: 138.04809306
• SMILES: C(=O)c1c(ccc(c1)F)C
• Canonical SMILES: O=Cc1cc(F)ccc1C
• InChI: InChI=1S/C8H7FO/c1-6-2-3-8(9)4-7(6)5-10/h2-5H,1H3
• InChIKey: MBOXPKNOGZJXPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 22062-53-9
• MDL Number: MFCD02261763
• PubChem SID: 162033440; 24885831
• PubChem CID: 2759012

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: 13.659624 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 168.8 °F; 76 °C; 77°C; 77°C(170°F)
• Density: 1.1446; 1.1446 g/mL at 25 °C; 1.145
• Refractive Index: 1.5240; 1.5244; n20/D 1.5244
• 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; 41
• Safety Statements: 26-37; 26-39
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H319-H335-H227; H318
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P405-P501A; 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+%; 96%; 97%
• Empirical Formula (Hill Notation): C8H7FO

DETAILS

Sigma Aldrich - 685003

Packaging
1 g in glass bottle