3-methylbenzaldehyde

• ChemBase ID: 7894
• Molecular Formular: C8H8O
• Molecular Mass: 120.14852
• Monoisotopic Mass: 120.05751488
• SMILES: c1cc(cc(c1)C=O)C
• Canonical SMILES: O=Cc1cccc(c1)C
• InChI: InChI=1S/C8H8O/c1-7-3-2-4-8(5-7)6-9/h2-6H,1H3
• InChIKey: OVWYEQOVUDKZNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylbenzaldehyde
• IUPAC Traditional name: 3-methylbenzaldehyde
• Synonyms: 3-Methylbenzaldehyde; 3-Methylbenzaldehyde; m-Tolualdehyde; m-METHYLBENZALDEHYDE; 3-Tolualdehyde; 3-甲基苯甲醛; 间甲基苯甲醛

Database IDs

• CAS Number: 620-23-5
• EC Number: 210-632-0
• MDL Number: MFCD00003374
• Beilstein Number: 741964
• PubChem SID: 24900148; 24889283; 24901196; 160971201
• PubChem CID: 12105
• FEMA ID: 3068
• Flavis Number: 5.028

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1991696
• LogD (pH = 7.4): 2.1991696
• Log P: 2.1991696
• Molar Refractivity: 37.6832 cm^3
• Polarizability: 13.994257 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: colorless to brownish-yellow
• Boiling Point: 198-200°C; 199 °C(lit.); 199°C; 80-82 °C/11 mmHg(lit.)
• Flash Point: 181.4 °F; 78°C(172°F); 83 °C
• Density: 1.019; 1.019 g/mL at 25 °C(lit.); 1.020
• Refractive Index: 1.5410; n20/D 1.541(lit.); n20/D 1.542

Safety Information

• Storage Warning: AIR SENSITIVE; Air Sensitive
• RTECS: CU7033700
• European Hazard Symbols: X
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: true; 是
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335-H227
• GHS Precautionary statements: P210-P301+P310-P305+P351+P338-P302+P352-P405-P501A
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter; Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: ≥97.0% (GC); 97%; 97%, stab. with 0.1% hydroquinone
• Grade: purum
• Contains: ~0.1% hydroquinone as stabilizer
• Linear Formula: CH3C6H4CHO

DETAILS

MP Biomedicals - 05206494

MP Biomedicals Rare Chemical collection

Sigma Aldrich - T35505

Packaging
5, 25, 100 g in glass bottle

Sigma Aldrich - W306802

Packaging
100 g in glass bottle