3-(tert-Butoxycarbonylamino)benzaldehyde supplier

Name
(3-Formyl-phenyl)-carbamic acid tert-butyl ester
EINECS
CAS No. 176980-36-2
Article Data18
CAS DataBase
Density 1.163 g/cm³
Solubility
Melting Point 88℃
Formula C₁₂H₁₅NO₃
Boiling Point 290.6 °C at 760 mmHg
Molecular Weight 221.256
Flash Point 129.5 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms tert-Butyl N-(3-formylphenyl)carbamate;
PSA 55.40000
LogP 2.91910

3-(tert-Butoxycarbonylamino)benzaldehyde Specification

The (3-Formyl-phenyl)-carbamic acid tert-butyl ester, with the CAS registry number of 176980-36-2, is also known as tert-Butyl N-(3-formylphenyl)carbamate. This chemical's molecular formula is C₁₂H₁₅NO₃ and molecular weight is 221.25. What's more, its systematic name is tert-Butyl (3-formylphenyl)carbamate.

Physical properties about (3-Formyl-phenyl)-carbamic acid tert-butyl ester are: (1)ACD/LogP: 2.77; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.77; (4)ACD/LogD (pH 7.4): 2.77; (5)ACD/BCF (pH 5.5): 74.84; (6)ACD/BCF (pH 7.4): 74.84; (7)ACD/KOC (pH 5.5): 764.02; (8)ACD/KOC (pH 7.4): 764.02; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 55.4 Å²; (13)Index of Refraction: 1.575; (14)Molar Refractivity: 62.88 cm³; (15)Molar Volume: 190.1 cm³; (16)Polarizability: 24.93×10^-24 cm³; (17)Surface Tension: 44.1 dyne/cm; (18)Density: 1.163 g/cm³; (19)Flash Point: 129.5 °C; (20)Enthalpy of Vaporization: 53 kJ/mol; (21)Boiling Point: 290.6 °C at 760 mmHg; (22)Vapour Pressure: 0.00205 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: CC(C)(C)OC(=O)Nc1cc(ccc1)C=O
(2) InChI: InChI=1/C12H15NO3/c1-12(2,3)16-11(15)13-10-6-4-5-9(7-10)8-14/h4-8H,1-3H3,(H,13,15)
(3) InChIKey: JEUBPGIHGQWLAJ-UHFFFAOYAV

Product Name

(3-Formyl-phenyl)-carbamic acid tert-butyl ester

3-(tert-Butoxycarbonylamino)benzaldehyde Specification

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