CAS No.80460-02-2,3-Nitrovalerophenone Suppliers

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Basic Information

Molecular Structure:
CAS No.:	80460-02-2
Name:	3-Nitrovalerophenone
Article Data:	2

Formula:	C₁₁H₁₃NO₃
Molecular Weight:	207.229
Synonyms:	Valerophenone,4-nitro- (6CI);4-Nitro-1-phenyl-1-pentanone;
EINECS:	604-604-1
Density:	1.128 g/cm³
Boiling Point:	343.8 °C at 760 mmHg
Flash Point:	159.8 °C
PSA:	62.89000
LogP:	2.83790

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Specification

The 3-Nitrovalerophenone is an organic compound with the formula C₁₁H₁₃NO₃. The systematic name of this chemical is 3-nitro-1-phenylpentan-1-one. With the CAS registry number 80460-02-2, it is also named as 1-pentanone, 3-nitro-1-phenyl-. In addition, the molecular weight is 207.23.

The other characteristics of 3-Nitrovalerophenone can be summarized as: (1)ACD/LogP: 2.64; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.64; (4)ACD/LogD (pH 7.4): 2.31; (5)ACD/BCF (pH 5.5): 59.2; (6)ACD/BCF (pH 7.4): 27.9; (7)ACD/KOC (pH 5.5): 643.38; (8)ACD/KOC (pH 7.4): 303.25; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 62.89 Å²; (13)Index of Refraction: 1.523; (14)Molar Refractivity: 56.16 cm³; (15)Molar Volume: 183.6 cm³; (16)Polarizability: 22.26×10^-24 cm³; (17)Surface Tension: 42 dyne/cm; (18)Density: 1.128 g/cm³; (19)Flash Point: 159.8 °C; (20)Enthalpy of Vaporization: 58.77 kJ/mol; (21)Boiling Point: 343.8 °C at 760 mmHg; (22)Vapour Pressure: 6.85E-05 mmHg at 25°C.

People can use the following data to convert to the molecule structure.
1. SMILES:O=C(c1ccccc1)CC([N+]([O-])=O)CC
2. InChI:InChI=1/C11H13NO3/c1-2-10(12(14)15)8-11(13)9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3
3. InChIKey:YLQMBGMZWJYCSW-UHFFFAOYAZ
4. Std. InChI:InChI=1S/C11H13NO3/c1-2-10(12(14)15)8-11(13)9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3
5. Std. InChIKey:YLQMBGMZWJYCSW-UHFFFAOYSA-N