[Acetyloxy-(3-nitrophenyl)methyl] acetate supplier

Name
3-nitrobenzylidene di(acetate)
EINECS 249-969-3
CAS No. 29949-19-7
Article Data105
CAS DataBase
Density 1.323 g/cm³
Solubility
Melting Point 72°C
Formula C₁₁H₁₁NO₆
Boiling Point 358 °C at 760 mmHg
Molecular Weight 253.211
Flash Point 155 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 3-Nitrobenzylidene di(acetate);(3-nitrophenyl)methanediyl diacetate;acetyloxy(3-nitrophenyl)methyl acetate;
PSA 98.42000
LogP 2.24280

[Acetyloxy-(3-nitrophenyl)methyl] acetate Specification

The [Acetyloxy-(3-nitrophenyl)methyl] acetate, with the CAS registry number 29949-19-7 and EINECS registry number 249-969-3, has the systematic name of (3-nitrophenyl)methanediyl diacetate. And the molecular formula of the chemical is C₁₁H₁₁NO₆.

The characteristics of [Acetyloxy-(3-nitrophenyl)methyl] acetate are as followings: (1)ACD/LogP: 1.35; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.35; (4)ACD/LogD (pH 7.4): 1.35; (5)ACD/BCF (pH 5.5): 6.25; (6)ACD/BCF (pH 7.4): 6.25; (7)ACD/KOC (pH 5.5): 129.25; (8)ACD/KOC (pH 7.4): 129.25; (9)#H bond acceptors: 7; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 98.42 Å²; (13)Index of Refraction: 1.537; (14)Molar Refractivity: 59.79 cm³; (15)Molar Volume: 191.3 cm³; (16)Polarizability: 23.7×10^-24cm³; (17)Surface Tension: 49.2 dyne/cm; (18)Density: 1.323 g/cm³; (19)Flash Point: 155 °C; (20)Enthalpy of Vaporization: 60.34 kJ/mol; (21)Boiling Point: 358 °C at 760 mmHg; (22)Vapour Pressure: 2.62E-05 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: [O-][N+](=O)c1cccc(c1)C(OC(=O)C)OC(=O)C
(2)InChI: InChI=1/C11H11NO6/c1-7(13)17-11(18-8(2)14)9-4-3-5-10(6-9)12(15)16/h3-6,11H,1-2H3
(3)InChIKey: QJNXSPWUBMFCND-UHFFFAOYAX

Product Name

3-nitrobenzylidene di(acetate)

[Acetyloxy-(3-nitrophenyl)methyl] acetate Specification

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