2-methylcyclohexa-2,5-diene-1-carboxylic acid

• ChemBase ID: 148938
• Molecular Formular: C8H10O2
• Molecular Mass: 138.1638
• Monoisotopic Mass: 138.06807956
• SMILES: CC1=CCC=CC1C(=O)O
• Canonical SMILES: OC(=O)C1C=CCC=C1C
• InChI: InChI=1S/C8H10O2/c1-6-4-2-3-5-7(6)8(9)10/h3-5,7H,2H2,1H3,(H,9,10)
• InChIKey: GYUSHSKDGRZQOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylcyclohexa-2,5-diene-1-carboxylic acid
• IUPAC Traditional name: 2-methylcyclohexa-2,5-diene-1-carboxylic acid
• Synonyms: 1,4-Dihydro-2-methylbenzoic acid; 1,4-二氢-2-甲基苯甲酸

Database IDs

• CAS Number: 55886-48-1
• MDL Number: MFCD00010806
• PubChem SID: 162243108; 24858087
• PubChem CID: 564581

CALCULATED PROPERTIES

• Acid pKa: 4.61168
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.4695271
• LogD (pH = 7.4): -1.306922
• Log P: 1.4096744
• Molar Refractivity: 40.3611 cm^3
• Polarizability: 14.766205 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 73-75 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• 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

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C8H10O2

DETAILS

Sigma Aldrich - 300357

Packaging
1, 5 g in glass bottle