(4-tert-butylphenyl)methanamine

• ChemBase ID: 52307
• Molecular Formular: C11H17N
• Molecular Mass: 163.25938
• Monoisotopic Mass: 163.13609955
• SMILES: NCc1ccc(cc1)C(C)(C)C
• Canonical SMILES: NCc1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C11H17N/c1-11(2,3)10-6-4-9(8-12)5-7-10/h4-7H,8,12H2,1-3H3
• InChIKey: MPWSRGAWRAYBJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-tert-butylphenyl)methanamine
• IUPAC Traditional name: (4-tert-butylphenyl)methanamine
• Synonyms: 4-tert-Butylbenzylamine; (4-tert-butylphenyl)methanamine; 4-tert-Butylbenzylamine 98%; 4-(tert-butyl)benzylamine; 4-tert-Butylbenzylamine; 4-叔丁基苄胺

Database IDs

• CAS Number: 39895-55-1
• EC Number: 254-681-6
• MDL Number: MFCD00040754
• Beilstein Number: 2961797
• PubChem SID: 162057070; 24882404
• PubChem CID: 2735655

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.34749687
• LogD (pH = 7.4): 0.5611759
• Log P: 2.6440706
• Molar Refractivity: 53.1973 cm^3
• Polarizability: 21.052784 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 124°C/16mm; 235-236 °C(lit.); 65-67°C/0.5mm; 69°C/1mm
• Flash Point: 107 °C; 107°C(224°F); 224.6 °F
• Density: 0.927; 0.927 g/mL at 25 °C(lit.); 0.93
• Refractive Index: 1.5210
• Hydrophobicity(logP): 2.92

Safety Information

• Storage Warning: Air Sensitive; CORROSIVE; Irritant
• European Hazard Symbols: Corrosive (C); Irritant (Xi)
• UN Number: UN2735
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34; 36
• Safety Statements: 20-26-36/37/39-45; 26
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H314-H318; H319
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C11H17N

DETAILS

Sigma Aldrich - 631280

Packaging
5, 25 g in glass bottle