Basic information
- Name:
Butanoic acid, 3-oxo-,(4-nitrophenyl)methyl ester
- Superlist Name:
- (4-Nitrophenyl)methyl 3-oxobutanoate
- CAS No.:
61312-84-3
- Molecular Structure:
- Formula:
- C11H11NO5
- Molecular Weight:
- 237.21
- Synonyms:
- Acetoaceticacid, p-nitrobenzyl ester (7CI);4-Nitrobenzyl acetoacetate;p-Nitrobenzyl 3-oxobutanoate;p-Nitrobenzyl acetoacetate;
- Density:
- 1.288 g/cm3
- Melting Point:
- 45 °C
- Boiling Point:
- 376.514 °C at 760 mmHg
- Flash Point:
- 170.471 °C
- Appearance:
- clear liquid
Famous Chemical Enterprises
-
Livzon -
Total -
Shell -
Dupont -
Exxonmobil -
Akzonobel -
Basf -
Bayer -
BP
Please post your buying leads,so that our qualified suppliers will soon
contact you!
*Required Fields
Specification
This chemical is called Butanoic acid, 3-oxo-,(4-nitrophenyl)methyl ester, and its systematic name is 4-nitrobenzyl 3-oxobutanoate. With the molecular formula of C11H11NO5, its molecular weight is 237.21. The CAS registry number of this chemical is 61312-84-3.
Other characteristics of the Butanoic acid, 3-oxo-,(4-nitrophenyl)methyl ester can be summarised as followings: (1)ACD/LogP: 1.76; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.76; (4)ACD/LogD (pH 7.4): 1.76; (5)ACD/BCF (pH 5.5): 12.88; (6)ACD/BCF (pH 7.4): 12.85; (7)ACD/KOC (pH 5.5): 216.8; (8)ACD/KOC (pH 7.4): 216.36; (9)#H bond acceptors: 6; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 89.19 Å2; (13)Index of Refraction: 1.542; (14)Molar Refractivity: 58.05 cm3; (15)Molar Volume: 184.2 cm3; (16)Polarizability: 23.01×10-24cm3; (17)Surface Tension: 49.4 dyne/cm; (18)Density: 1.287 g/cm3; (19)Flash Point: 170.5 °C; (20)Enthalpy of Vaporization: 62.42 kJ/mol; (21)Boiling Point: 376.5 °C at 760 mmHg; (22)Vapour Pressure: 7.21E-06 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1.SMILES: [O-][N+](=O)c1ccc(cc1)COC(=O)CC(=
2.InChI: InChI=1/C11H11NO5/c1-8(13)6-11(14)17-7-9-2-4-10(5-3-9)12(15)16/h2-5H,6-7H2,1H3
3.InChIKey: KQPGVCMZXFBYMM-UHFFFAOYAJ