4-methylnaphthalene-1-carboxylic acid

• ChemBase ID: 70091
• Molecular Formular: C12H10O2
• Molecular Mass: 186.2066
• Monoisotopic Mass: 186.06807956
• SMILES: c1(ccc(c2ccccc12)C)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(c2c1cccc2)C
• InChI: InChI=1S/C12H10O2/c1-8-6-7-11(12(13)14)10-5-3-2-4-9(8)10/h2-7H,1H3,(H,13,14)
• InChIKey: SIVYRLBDAPKADZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylnaphthalene-1-carboxylic acid
• IUPAC Traditional name: 4-methylnaphthalene-1-carboxylic acid
• Synonyms: 4-Methyl-1-naphthoic acid; 4-Methyl-1-naphthalenecarboxylic Acid; 1-Methyl-4-naphthalenecarboxylic Acid; 1-Methyl-4-naphthoic Acid; 4-Methyl-1-naphthalenecarboxylic Acid.; 4-Methyl-1-naphthoic acid; 4-甲基-1-萘甲酸

Database IDs

• CAS Number: 4488-40-8
• MDL Number: MFCD00671557
• PubChem SID: 24874559; 162035816
• PubChem CID: 3014285

CALCULATED PROPERTIES

• Acid pKa: 3.834388
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.464737
• LogD (pH = 7.4): -0.11252506
• Log P: 3.1337268
• Molar Refractivity: 54.8056 cm^3
• Polarizability: 21.952404 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Off-White Solid
• Melting Point: 176-179°C; 179-181 °C(lit.); 179-181°C

Safety Information

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

Product Information

• Purity: 95+%; 97%
• Linear Formula: CH3C10H6CO2H

DETAILS

Sigma Aldrich - 526533

Packaging
10 g in glass bottle

Toronto Research Chemicals - M321090

Naphthalenecarboxylic acid derivatives known for their antidote activity against urea and other herbicides.