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1-Naphthalenecarboxylicacid, 5-nitro- (1975-44-6)

Identification
Name:1-Naphthalenecarboxylicacid, 5-nitro-
Synonyms:1-Naphthoicacid, 5-nitro- (6CI,7CI,8CI);5-Nitro-1-naphthalenecarboxylic acid;5-Nitro-1-naphthoic acid;
CAS:1975-44-6
Molecular Formula: C11H7NO4
Molecular Weight: 217.18
InChI: InChI=1/C11H7NO4/c13-11(14)9-5-1-4-8-7(9)3-2-6-10(8)12(15)16/h1-6H,(H,13,14)
Molecular Structure: (C11H7NO4) 1-Naphthoicacid, 5-nitro- (6CI,7CI,8CI);5-Nitro-1-naphthalenecarboxylic acid;5-Nitro-1-naphthoic aci...
Properties
Density:1.468 g/cm3
Refractive index:1.706
Specification:

The 5-Nitronaphthalene-1-carboxylic acid, with the CAS registry number 1975-44-6, is also called 5-Nitro-1-naphthoic acid. And the molecular formula of the chemical is C11H7NO4.

The characteristics of this chemical are as followings: (1)ACD/LogP: 2.86; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.57; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 4.42; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 5; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 2; (11)Polar Surface Area: 72.12 Å2; (12)Index of Refraction: 1.706; (13)Molar Refractivity: 57.57 cm3; (14)Molar Volume: 147.9 cm3; (15)Polarizability: 22.82×10-24cm3; (16)Surface Tension: 70.5 dyne/cm; (17)Density: 1.468 g/cm3; (18)Flash Point: 199.2 °C; (19)Enthalpy of Vaporization: 74.6 kJ/mol; (20)Boiling Point: 449.3 °C at 760 mmHg; (21)Vapour Pressure: 7.4E-09 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: [O-][N+](=O)c2cccc1c(cccc12)C(=O)O
(2)InChI: InChI=1/C11H7NO4/c13-11(14)9-5-1-4-8-7(9)3-2-6-10(8)12(15)16/h1-6H,(H,13,14)
(3)InChIKey: XOUKDQBDXPQJJI-UHFFFAOYAZ

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