2-amino-4-(2-methylbutan-2-yl)phenol

• ChemBase ID: 84973
• Molecular Formular: C11H17NO
• Molecular Mass: 179.25878
• Monoisotopic Mass: 179.13101417
• SMILES: Nc1cc(ccc1O)C(CC)(C)C
• Canonical SMILES: CCC(c1ccc(c(c1)N)O)(C)C
• InChI: InChI=1S/C11H17NO/c1-4-11(2,3)8-5-6-10(13)9(12)7-8/h5-7,13H,4,12H2,1-3H3
• InChIKey: APOFDNKYFPDSLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-(2-methylbutan-2-yl)phenol
• IUPAC Traditional name: 2-amino-4-(2-methylbutan-2-yl)phenol
• Synonyms: 2-Amino-4-tert-amylphenol; 2-amino-4-(tert-pentyl)phenol; 2-氨基-4-叔戊基苯酚

Database IDs

• CAS Number: 91339-74-1
• MDL Number: MFCD00025183
• PubChem SID: 24865811; 162072089
• PubChem CID: 330042

CALCULATED PROPERTIES

• Acid pKa: 10.5669565
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.7680404
• LogD (pH = 7.4): 2.829179
• Log P: 2.8303795
• Molar Refractivity: 56.0062 cm^3
• Polarizability: 21.210453 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119-120 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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: 97%
• Linear Formula: C2H5C(CH3)2C6H3(NH2)OH

DETAILS

Sigma Aldrich - 412589

Packaging
5 g in glass bottle