5-tert-butylbenzene-1,3-dicarboxylic acid

• ChemBase ID: 144851
• Molecular Formular: C12H14O4
• Molecular Mass: 222.23716
• Monoisotopic Mass: 222.08920893
• SMILES: CC(C)(C)c1cc(cc(c1)C(=O)O)C(=O)O
• Canonical SMILES: OC(=O)c1cc(cc(c1)C(C)(C)C)C(=O)O
• InChI: InChI=1S/C12H14O4/c1-12(2,3)9-5-7(10(13)14)4-8(6-9)11(15)16/h4-6H,1-3H3,(H,13,14)(H,15,16)
• InChIKey: BJLUCDZIWWSFIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-tert-butylbenzene-1,3-dicarboxylic acid
• IUPAC Traditional name: 5-tert-butylbenzene-1,3-dicarboxylic acid
• Synonyms: 5-tert-Butylisophthalic acid; 5-tert-butylbenzene-1,3-dicarboxylic acid; 5-叔丁基间苯二羧酸

Database IDs

• CAS Number: 2359-09-3
• EC Number: 219-100-2
• MDL Number: MFCD00067047
• PubChem SID: 24862316; 162239063
• PubChem CID: 75379

CALCULATED PROPERTIES

• Acid pKa: 3.5359535
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.28886142
• LogD (pH = 7.4): -3.4836931
• Log P: 2.833468
• Molar Refractivity: 59.2363 cm^3
• Polarizability: 22.30446 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300 °C(lit.); 299 - 301°C
• Hydrophobicity(logP): 3.678

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%; 98%
• Linear Formula: (CH3)3CC6H3-1,3-(CO2H)2

DETAILS

Sigma Aldrich - 362514

Packaging
25, 100 g in glass bottle