5-tert-butyl-2-methoxybenzene-1,3-diamine

• ChemBase ID: 151920
• Molecular Formular: C11H18N2O
• Molecular Mass: 194.27342
• Monoisotopic Mass: 194.14191321
• SMILES: CC(C)(C)c1cc(c(c(c1)N)OC)N
• Canonical SMILES: COc1c(N)cc(cc1N)C(C)(C)C
• InChI: InChI=1S/C11H18N2O/c1-11(2,3)7-5-8(12)10(14-4)9(13)6-7/h5-6H,12-13H2,1-4H3
• InChIKey: SDOPSILBEXNRPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-tert-butyl-2-methoxybenzene-1,3-diamine
• IUPAC Traditional name: 5-tert-butyl-2-methoxybenzene-1,3-diamine
• Synonyms: 4-tert-Butyl-2,6-diamino-1-methoxybenzene; 4-tert-Butyl-2,6-diaminoanisole; 5-(Tert-butyl)-2-Methoxybenzene-1,3-diaMine; 4-叔丁基-2,6-二氨基-1-甲氧基苯; 4-叔丁基-2,6-二氨基苯甲醚

Database IDs

• CAS Number: 473269-70-4
• MDL Number: MFCD03701559
• PubChem SID: 162246066; 24880269
• PubChem CID: 4177235

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4073242
• LogD (pH = 7.4): 1.6974758
• Log P: 1.7027789
• Molar Refractivity: 60.5879 cm^3
• Polarizability: 22.4164 Å^3
• Polar Surface Area: 61.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111-113 °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: 96%; 97%
• Linear Formula: (CH3)3CC6H2(NH2)2OCH3

DETAILS

Sigma Aldrich - 565954

Packaging
5 g in glass bottle