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5-Bromo-2-nitrobenzaldehyde

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Name

5-Bromo-2-nitrobenzaldehyde

EINECS N/A
CAS No. 20357-20-4 Density 1.781 g/cm3
PSA 62.89000 LogP 2.69300
Solubility N/A Melting Point 71.0 to 75.0 °C
Formula C7H4BrNO3 Boiling Point 330.5 °C at 760 mmHg
Molecular Weight 230.018 Flash Point 153.7 °C
Transport Information N/A Appearance N/A
Safety 36/37 Risk Codes 43
Molecular Structure Molecular Structure of 20357-20-4 (2-NITRO 5-BROMO-BENZALDEHYDE) Hazard Symbols N/A
Synonyms

5-bromo-2-nitro-benzaldehyde;5-Bromo-2-nitrobenzaldehyde;2-Nitro-5-bromobenzaldehyde;

Article Data 36

5-Bromo-2-nitrobenzaldehyde Specification

The Benzaldehyde, 5-bromo-2-nitro-, with the CAS registry number 20357-20-4, is also known as 5-Bromo-2-nitrobenzaldehyde. This chemical's molecular formula is C7H4BrNO3 and molecular weight is 230.02. What's more, both its IUPAC name and systematic name are the same which is called 5-Bromo-2-nitrobenzaldehyde.

Physical properties about Benzaldehyde, 5-bromo-2-nitro- are: (1) ACD/LogP: 2.44; (2) # of Rule of 5 Violations: 0; (3) ACD/LogD (pH 5.5): 2.44; (4) ACD/LogD (pH 7.4): 2.44; (5) ACD/BCF (pH 5.5): 42.36; (6) ACD/BCF (pH 7.4): 42.36; (7) ACD/KOC (pH 5.5): 508.4; (8) ACD/KOC (pH 7.4): 508.4; (9) #H bond acceptors: 4; (10) #H bond donors: 0; (11) #Freely Rotating Bonds: 2; (12) Polar Surface Area: 62.89 Å2; (13) Index of Refraction: 1.652; (14) Molar Refractivity: 47.24 cm3; (15) Molar Volume: 129.1 cm3; (16) Surface Tension: 59.2 dyne/cm; (17) Density: 1.781 g/cm3; (18) Flash Point: 153.7 °C; (19) Enthalpy of Vaporization: 57.31 kJ/mol; (20) Boiling Point: 330.5 °C at 760 mmHg; (21) Vapour Pressure: 0.000166 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=[N+]([O-])c1c(cc(Br)cc1)C=O
(2) InChI: InChI=1/C7H4BrNO3/c8-6-1-2-7(9(11)12)5(3-6)4-10/h1-4H
(3) InChIKey: UFRVBZVJVRHSNR-UHFFFAOYAV

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 32mg/kg (32mg/kg)   U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#07008,

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