4-tert-butylbenzoic acid

• ChemBase ID: 69484
• Molecular Formular: C11H14O2
• Molecular Mass: 178.22766
• Monoisotopic Mass: 178.09937969
• SMILES: C(=O)(c1ccc(cc1)C(C)(C)C)O
• Canonical SMILES: OC(=O)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C11H14O2/c1-11(2,3)9-6-4-8(5-7-9)10(12)13/h4-7H,1-3H3,(H,12,13)
• InChIKey: KDVYCTOWXSLNNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-tert-butylbenzoic acid
• IUPAC Traditional name: 4-tert-butylbenzoic acid
• Synonyms: 4-(tert-Butyl)benzoic acid; Para-tert-Butylbenzoic acid; 4-tert-Butylbenzoic acid; 4-tert-Butylbenzoic acid; 4-叔丁基苯甲酸

Database IDs

• CAS Number: 98-73-7
• EC Number: 202-696-3
• MDL Number: MFCD00002563
• Beilstein Number: 607545
• PubChem SID: 162035210; 24849021; 24851723
• PubChem CID: 7403
• Chemspider ID: 7125
• Wikipedia Title: Para-tert-Butylbenzoic_acid

CALCULATED PROPERTIES

• Acid pKa: 4.21991
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8760245
• LogD (pH = 7.4): 0.15607427
• Log P: 3.175885
• Molar Refractivity: 51.9801 cm^3
• Polarizability: 19.935345 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162-165 °C(lit.); 162-167 °C; 164-168°C; 165 - 167°C; 168.5-169.0 °C
• Boiling Point: 280°C dec.
• Flash Point: 158 °C; 180°C(356°F); 316 °F; 316.4 °F
• Hydrophobicity(logP): 3.711

Safety Information

• Storage Warning: IRRITANT
• RTECS: DG4708000
• European Hazard Symbols: Nature polluting (N); Toxic (T); Harmful (Xn)
• UN Number: 2811; UN2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3; III
• Risk Statements: 20/22; 20/22-24-48/20/21/22-62-51/53
• Safety Statements: 22-24/25; 9-20-27-36/37-45-57
• TSCA Listed: false; 是
• GHS Pictograms: GHS06; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H302 + H332-H311; H311-H331-H302-H361-H373-H411-H401
• GHS Precautionary statements: P260-P361-P302+P352-P321-P405-P501A; P280-P312
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: ≥98.0% (T); ≥99%; 95%; 95+%; 98%; 99%; 99+%
• Grade: purum
• Linear Formula: (CH3)3CC6H4CO2H

DETAILS

Sigma Aldrich - 239755

Packaging
50 g in glass bottle

Sigma Aldrich - 150355

Packaging
2 kg in poly drum
500 g in poly bottle