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4-Nitrohomophthalic acid (39585-32-5)

Identification
Name:4-Nitrohomophthalic acid
Synonyms:2-(CARBOXYMETHYL)-5-NITROBENZOIC ACID;
CAS:39585-32-5
Molecular Formula: C9H7NO6
Molecular Weight: 225.15
InChI: InChI=1/C9H7NO6/c11-8(12)4-5-3-6(10(15)16)1-2-7(5)9(13)14/h1-3H,4H2,(H,11,12)(H,13,14)
Molecular Structure: (C9H7NO6) 2-(CARBOXYMETHYL)-5-NITROBENZOIC ACID;
Properties
Density:1.594 g/cm3
Refractive index:1.639
Specification:

The 4-Nitrohomophthalic acid is an organic compound with the formula C9H7NO6. The IUPAC name of this chemical is 2-(carboxymethyl)-4-nitrobenzoic acid. With the CAS registry number 39585-32-5, it is also named as Benzeneacetic acid, 2-carboxy-5-nitro-.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 1.18; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 7; (8)#H bond donors: 2; (9)#Freely Rotating Bonds: 4; (10)Index of Refraction: 1.639; (11)Molar Refractivity: 50.84 cm3; (12)Molar Volume: 141.2 cm3; (13)Polarizability: 20.15×10-24 cm3; (14)Surface Tension: 80.6 dyne/cm; (15)Flash Point: 221.1 °C; (16)Enthalpy of Vaporization: 80.62 kJ/mol; (17)Boiling Point: 497.5 °C at 760 mmHg; (18)Vapour Pressure: 1.02E-10 mmHg at 25°C; (19)Rotatable Bond Count: 3; (20)Exact Mass: 225.027337; (21)MonoIsotopic Mass: 225.027337; (22)Topological Polar Surface Area: 120; (23)Heavy Atom Count: 16; (24)Complexity: 310.

People can use the following data to convert to the molecule structure.
1. SMILES:O=C(O)Cc1cc(ccc1C(=O)O)[N+]([O-])=O
2. InChI:InChI=1/C9H7NO6/c11-8(12)4-5-3-6(10(15)16)1-2-7(5)9(13)14/h1-3H,4H2,(H,11,12)(H,13,14)
3. InChIKey:CKXXWBQEZGLFMV-UHFFFAOYAW
4. Std. InChI:InChI=1S/C9H7NO6/c11-8(12)4-5-3-6(10(15)16)1-2-7(5)9(13)14/h1-3H,4H2,(H,11,12)(H,13,14)
5. Std. InChIKey:CKXXWBQEZGLFMV-UHFFFAOYSA-N

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