4-methylnaphthalene-1-carbaldehyde

• ChemBase ID: 7028
• Molecular Formular: C12H10O
• Molecular Mass: 170.2072
• Monoisotopic Mass: 170.07316494
• SMILES: c1ccc2c(c1)c(ccc2C)C=O
• Canonical SMILES: O=Cc1ccc(c2c1cccc2)C
• InChI: InChI=1S/C12H10O/c1-9-6-7-10(8-13)12-5-3-2-4-11(9)12/h2-8H,1H3
• InChIKey: LANRGTXVAPBSIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylnaphthalene-1-carbaldehyde
• IUPAC Traditional name: 4-methylnaphthalene-1-carbaldehyde
• Synonyms: 4-Methyl-1-naphthaldehyde; 4-Methyl-1-naphthaldehyde; 4-甲基-1-萘醛

Database IDs

• CAS Number: 33738-48-6
• MDL Number: MFCD00060691
• PubChem SID: 160970335; 24874556
• PubChem CID: 141839

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: 21.598787 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 31-33°C; 32-36 °C(lit.)
• Flash Point: 110 °C; 230 °F

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%; 98%
• Linear Formula: CH3C10H6CHO

DETAILS

Sigma Aldrich - 526487

Packaging
1, 10 g in glass bottle