3-Cyano-5-(2-methyl-2-propanyl)benzoic acid
[CAS# 942077-12-5]

Identification

• Name: 3-Cyano-5-(2-methyl-2-propanyl)benzoic acid
• Synonyms: 3-Cyan-5-(2-methyl-2-propanyl)benzoesäure; 3-Cyano-5-(2-methyl-2-propanyl)benzoic acid; 3-Cyano-5-tert-butylbenzoic acid
• Molecular Formula: C₁₂H₁₃NO₂
• Molecular Weight: 203.24
• CAS Registry Number: 942077-12-5
• SMILES: CC(C)(C)C1=CC(=CC(=C1)C(=O)O)C#N
• InChI: 1S/C12H13NO2/c1-12(2,3)10-5-8(7-13)4-9(6-10)11(14)15/h4-6H,1-3H3,(H,14,15)
• InChIKey: XPKGPEUHQNUSRA-UHFFFAOYSA-N

Properties

• Density: 1.1±0.1g/cm³ (Cal.)
• Boiling point: 340.0±35.0°C at 760 mmHg (Cal.)
• Flash point: 159.4±25.9°C (Cal.)
• Refractive index: 1.548 (Cal.)