1H-Indole-1-carboxylicacid, 3-formyl-4-(phenylmethoxy)-, 1,1-dimethylethyl ester supplier

Name
4-BENZYLOXY-1-BOC-3-INDOLECARBALDEHYDE
EINECS 604-604-1
CAS No. 404888-01-3
Article Data2
CAS DataBase
Density 1.14 g/cm³
Solubility
Melting Point
Formula C₂₁H₂₁NO₄
Boiling Point 511.715 °C at 760 mmHg
Molecular Weight 351.402
Flash Point 263.276 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols Xi
Synonyms tert-Butyl 4-(benzyloxy)-3-formyl-1H-indole-1-carboxylate;1-Boc-4-benzyloxy-3-formylindole;4-Benzyloxy-3-formylindole-1-carboxylic Acid t-Butyl Ester;
PSA 57.53000
LogP 4.81600

1H-Indole-1-carboxylicacid, 3-formyl-4-(phenylmethoxy)-, 1,1-dimethylethyl ester Specification

The CAS register number of 1H-Indole-1-carboxylicacid, 3-formyl-4-(phenylmethoxy)-, 1,1-dimethylethyl ester is 404888-01-3. It also can be called as 4-Benzyloxy-3-formylindole-1-carboxylic Acid t-Butyl Ester and the IUPAC name about this chemical is tert-butyl 3-formyl-4-phenylmethoxyindole-1-carboxylate. The molecular formula about this chemical is C₂₁H₂₁NO₄ and the molecular weight is 351.4.

Physical properties about 1H-Indole-1-carboxylicacid, 3-formyl-4-(phenylmethoxy)-, 1,1-dimethylethyl ester are: (1)ACD/LogP: 5.30; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5; (4)ACD/LogD (pH 7.4): 5; (5)ACD/BCF (pH 5.5): 2881; (6)ACD/BCF (pH 7.4): 2881; (7)ACD/KOC (pH 5.5): 10421; (8)ACD/KOC (pH 7.4): 10421; (9)#H bond acceptors: 5; (10)#Freely Rotating Bonds: 6; (11)Polar Surface Area: 57.53Å²; (12)Index of Refraction: 1.568; (13)Molar Refractivity: 100.097 cm³; (14)Molar Volume: 306.121 cm³; (15)Polarizability: 39.681x10^-24cm³; (16)Surface Tension: 41.484 dyne/cm; (17)Enthalpy of Vaporization: 78.275 kJ/mol; (18)Boiling Point: 511.715 °C at 760 mmHg.

You can still convert the following datas into molecular structure:
(1)SMILES: CC(C)(C)OC(=O)n1cc(c2c1cccc2OCc3ccccc3)C=O
(2)InChI: InChI=1/C21H21NO4/c1-21(2,3)26-20(24)22-12-16(13-23)19-17(22)10-7-11-18(19)25-14-15-8-5-4-6-9-15/h4-13H,14H2,1-3H3
(3)InChIKey: VGERAWRTLSARJZ-UHFFFAOYAD
(4)Std. InChI: InChI=1S/C21H21NO4/c1-21(2,3)26-20(24)22-12-16(13-23)19-17(22)10-7-11-18(19)25-14-15-8-5-4-6-9-15/h4-13H,14H2,1-3H3
(5)Std. InChIKey: VGERAWRTLSARJZ-UHFFFAOYSA-N

Product Name

4-BENZYLOXY-1-BOC-3-INDOLECARBALDEHYDE

1H-Indole-1-carboxylicacid, 3-formyl-4-(phenylmethoxy)-, 1,1-dimethylethyl ester Specification

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