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Benzaldehyde, 4-amino-3-(1,1-dimethylethyl)- structure
Benzaldehyde, 4-amino-3-(1,1-dimethylethyl)- structure

Benzaldehyde, 4-amino-3-(1,1-dimethylethyl)-

Iupac Name:4-amino-3-tert-butylbenzaldehyde
CAS No.:1289031-68-0
Molecular Weight:177.24
1. Names and Identifiers
1.1 Name
Benzaldehyde, 4-amino-3-(1,1-dimethylethyl)-
1.2 CAS No.
1289031-68-0
1.3 CID
137345918
1.4 Molecular Formula
C11H15NO (isomer)
1.5 Inchi
InChI=1S/C11H15NO/c1-11(2,3)9-6-8(7-13)4-5-10(9)12/h4-7H,12H2,1-3H3
1.6 InChkey
KAVDWDYZOMBEKQ-UHFFFAOYSA-N
1.7 Canonical Smiles
CC(C)(C)C1=C(C=CC(=C1)C=O)N
1.8 Isomers Smiles
CC(C)(C)C1=C(C=CC(=C1)C=O)N
2. Properties
3.1 Density
1.042±0.06 g/cm3(Predicted)
3.1 Boiling point
299.1±28.0 °C(Predicted)
3.1 pKa
1.06±0.10(Predicted)
3. Computational chemical data
  • Molecular Weight:177.24g/mol
  • Molecular Formula:C11H15NO
  • Compound Is Canonicalized:True
  • XLogP3-AA:2.4
  • Exact Mass:177.115364102
  • Monoisotopic Mass:177.115364102
  • Complexity:183
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:43.1
  • Heavy Atom Count:13
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1