-
Name
5-nitroisophthaloyl chloride
- EINECS 236-575-1
- CAS No. 13438-30-7
- Article Data78
- CAS DataBase
- Density 1.609 g/cm3
- Solubility
- Melting Point
- Formula C8H3Cl2NO4
- Boiling Point 349.2 °C at 760 mmHg
- Molecular Weight 248.022
- Flash Point 165 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms Isophthaloylchloride, 5-nitro- (6CI,7CI);5-Nitro-1,3-benzenedicarbonyl chloride;5-Nitroisophthalic acid chloride;5-Nitroisophthaloyl chloride;5-Nitroisophthaloyl dichloride;5-Nitrobenzene-1,3-dicarbonyl dichloride;
- PSA
- LogP
1,3-Benzenedicarbonyldichloride, 5-nitro- Specification
The 1,3-Benzenedicarbonyldichloride, 5-nitro-, with the CAS registry number 13438-30-7, is also known as 5-Nitroisophthaloyl chloride. Its EINECS number is 236-575-1. This chemical's molecular formula is C8H3Cl2NO4 and molecular weight is 248.02. What's more, its systematic name is 5-Nitrobenzene-1,3-dicarbonyl dichloride.
Physical properties of 1,3-Benzenedicarbonyldichloride, 5-nitro- are: (1)ACD/LogP: 2.57; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.57; (4)ACD/LogD (pH 7.4): 2.57; (5)ACD/BCF (pH 5.5): 52.66; (6)ACD/BCF (pH 7.4): 52.66; (7)ACD/KOC (pH 5.5): 594.06; (8)ACD/KOC (pH 7.4): 594.06; (9)#H bond acceptors: 5; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 79.96 Å2; (13)Index of Refraction: 1.608; (14)Molar Refractivity: 53.28 cm3; (15)Molar Volume: 154 cm3; (16)Polarizability: 21.12×10-24 cm3; (17)Surface Tension: 60.8 dyne/cm; (18)Density: 1.609 g/cm3; (19)Flash Point: 165 °C; (20)Enthalpy of Vaporization: 59.37 kJ/mol; (21)Boiling Point: 349.2 °C at 760 mmHg; (22)Vapour Pressure: 4.78E-05 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=[N+]([O-])c1cc(cc(C(Cl)=O)c1)C(Cl)=O
(2)InChI: InChI=1S/C8H3Cl2NO4/c9-7(12)4-1-5(8(10)13)3-6(2-4)11(14)15/h1-3H
(3)InChIKey: OHIVUAREQFICPK-UHFFFAOYSA-N
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