2-amino-4-tert-butylphenol

• ChemBase ID: 120514
• Molecular Formular: C10H15NO
• Molecular Mass: 165.2322
• Monoisotopic Mass: 165.11536411
• SMILES: c1(cc(c(cc1)O)N)C(C)(C)C
• Canonical SMILES: Oc1ccc(cc1N)C(C)(C)C
• InChI: InChI=1S/C10H15NO/c1-10(2,3)7-4-5-9(12)8(11)6-7/h4-6,12H,11H2,1-3H3
• InChIKey: RPJUVNYXHUCRMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-tert-butylphenol
• IUPAC Traditional name: 2-amino-4-tert-butylphenol
• Synonyms: 2-amino-4-(tert-butyl)phenol; 2-Amino-4-tert-butylphenol; 2-Hydroxy-5-tert-butylaniline; 2-氨基-4-叔丁基苯酚; 2-氨基-4-叔-丁基苯酚

Database IDs

• CAS Number: 1199-46-8
• EC Number: 214-844-4; 214-844-1
• MDL Number: MFCD00007698
• PubChem SID: 162214867; 24851589
• PubChem CID: 70982

CALCULATED PROPERTIES

• Acid pKa: 10.5783615
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.3243287
• LogD (pH = 7.4): 2.3846328
• Log P: 2.3858109
• Molar Refractivity: 51.4052 cm^3
• Polarizability: 19.36561 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 160-163 °C(lit.); 162-164°C

Safety Information

• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38; 22-36/37/38
• Safety Statements: 26-36/37; 26-37/39
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H315-H319-H335; H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%
• Linear Formula: (CH3)3CC6H3(NH2)OH

DETAILS

Sigma Aldrich - 193283

Packaging
10 g in glass bottle