4-tert-butylbenzene-1,2-diamine

• ChemBase ID: 84320
• Molecular Formular: C10H16N2
• Molecular Mass: 164.24744
• Monoisotopic Mass: 164.13134852
• SMILES: Nc1cc(ccc1N)C(C)(C)C
• Canonical SMILES: Nc1ccc(cc1N)C(C)(C)C
• InChI: InChI=1S/C10H16N2/c1-10(2,3)7-4-5-8(11)9(12)6-7/h4-6H,11-12H2,1-3H3
• InChIKey: WLOSFXSXVXTKBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-tert-butylbenzene-1,2-diamine
• IUPAC Traditional name: 4-tert-butylbenzene-1,2-diamine
• Synonyms: 4-(tert-Butyl)-1,2-diaminobenzene; 4-(tert-Butyl)phenylene-1,2-diamine; 4-(tert-Butyl)benzene-1,2-diamine; 4-(tert-Butyl)-o-phenylenediamine; 4-(叔丁基)-o-苯二胺

Database IDs

• CAS Number: 68176-57-8
• MDL Number: MFCD00052695
• PubChem SID: 162071436
• PubChem CID: 432708

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.7724278
• LogD (pH = 7.4): 1.8592219
• Log P: 1.8604501
• Molar Refractivity: 54.1247 cm^3
• Polarizability: 19.916044 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96-100°C; 98-100°C

Safety Information

• Storage Warning: Toxic
• European Hazard Symbols: X
• UN Number: UN2811
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22
• Safety Statements: 36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H311-H302-H332
• GHS Precautionary statements: P280H-P309-P310

Product Information

• Purity: 97%; 98%