2-hydroxy-3,5-bis(propan-2-yl)benzoic acid

• ChemBase ID: 88384
• Molecular Formular: C13H18O3
• Molecular Mass: 222.28022
• Monoisotopic Mass: 222.12559444
• SMILES: OC(=O)c1c(c(cc(c1)C(C)C)C(C)C)O
• Canonical SMILES: CC(c1cc(C(C)C)c(c(c1)C(=O)O)O)C
• InChI: InChI=1S/C13H18O3/c1-7(2)9-5-10(8(3)4)12(14)11(6-9)13(15)16/h5-8,14H,1-4H3,(H,15,16)
• InChIKey: XUFUYOGWFZSHGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-3,5-bis(propan-2-yl)benzoic acid
• IUPAC Traditional name: 2-hydroxy-3,5-diisopropylbenzoic acid
• Synonyms: 3,5-Bis(prop-2-yl)-2-hydroxybenzoic acid; 3,5-Bis(isopropyl)salicylic acid; 3,5-Bis(isopropyl)-2-hydroxybenzoic acid 98%; 3,5-Diisopropylsalicylic acid; 3,5-Diisopropyl-2-hydroxybenzoic acid; 2-Hydroxy-3,5-diisopropylbenzoic acid; 3,5-Diisopropylsalicylic acid; 3,5-二异丙基水杨酸; 3,5-二异丙基邻羟基苯甲酸; 3,5-二异丙基水杨酸

Database IDs

• CAS Number: 2215-21-6
• EC Number: 218-677-8
• MDL Number: MFCD00008884
• Beilstein Number: 2505176
• PubChem SID: 162075343; 24848216
• PubChem CID: 30543

CALCULATED PROPERTIES

• Acid pKa: 2.7717297
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8019286
• LogD (pH = 7.4): 0.9710878
• Log P: 4.467282
• Molar Refractivity: 63.6767 cm^3
• Polarizability: 24.151659 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113-115 °C(lit.); 115-119°C; 117-119°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37; 36/37/38
• Safety Statements: 22-26-37/39; 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Linear Formula: [(CH3)2CH]2C6H2-2-(OH)CO2H

DETAILS

Sigma Aldrich - 135690

Packaging
25 g in poly bottle