2-methylnaphthalene-1-carbaldehyde

• ChemBase ID: 144771
• Molecular Formular: C12H10O
• Molecular Mass: 170.2072
• Monoisotopic Mass: 170.07316494
• SMILES: Cc1ccc2ccccc2c1C=O
• Canonical SMILES: O=Cc1c(C)ccc2c1cccc2
• InChI: InChI=1S/C12H10O/c1-9-6-7-10-4-2-3-5-11(10)12(9)8-13/h2-8H,1H3
• InChIKey: WIAZTPUQHUFMQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylnaphthalene-1-carbaldehyde
• IUPAC Traditional name: 2-methylnaphthalene-1-carbaldehyde
• Synonyms: 2-Methyl-1-naphthaldehyde; 2-甲基-1-萘醛

Database IDs

• CAS Number: 35699-44-6
• MDL Number: MFCD02261774
• PubChem SID: 24879011; 162238983
• PubChem CID: 4063827

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1886463
• LogD (pH = 7.4): 3.1886463
• Log P: 3.1886463
• Molar Refractivity: 54.1334 cm^3
• Polarizability: 21.59885 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 51-56 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Linear Formula: CH3C10H6CHO

DETAILS

Sigma Aldrich - 548065

Packaging
1, 5 g in glass bottle