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| CAS No.: | 355134-13-3 |
|---|---|
| Name: | 3-BROMO-5-NITROBENZALDEHYDE |
| Article Data: | 7 |
| Molecular Structure: | |
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|
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| Formula: | C7H4BrNO3 |
| Molecular Weight: | 230.018 |
| Synonyms: | 3-BROMO-5-NITROBENZALDEHYDE;3-Fluoro-5-nitrobenzaldehyde;3-BroMo-5-nitrobenzaldehyde, 97+%;3-Bromo-5-formylnitrobenzene |
| Density: | 1.781 g/cm3 |
| Melting Point: | 101-106 °C |
| Boiling Point: | 306.9 °C at 760 mmHg |
| Flash Point: | 139.4 °C |
| Hazard Symbols: |
 Xn
|
| Risk Codes: | 22-36/37/38-43 |
| Safety: | 26-36/37 |
| PSA: | 62.89000 |
| LogP: | 2.69300 |
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Specification
The Benzaldehyde,3-bromo-5-nitro-, with the CAS registry number 355134-13-3, has the systematic name of 3-bromo-5-nitro-benzaldehyde. It belongs to the following product categories: Nitro CompoundsChemical Synthesis; Aldehydes; C7Organic Building Blocks; Carbonyl Compounds; New Products for Chemical Synthesis; Nitrogen Compounds; Organic Building Blocks. And the molecular formula of the chemical is C7H4BrNO3.
The characteristics of Benzaldehyde,3-bromo-5-nitro- are as followings: (1)ACD/LogP: 2.43; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.43; (4)ACD/LogD (pH 7.4): 2.43; (5)ACD/BCF (pH 5.5): 41.18; (6)ACD/BCF (pH 7.4): 41.18; (7)ACD/KOC (pH 5.5): 498.21; (8)ACD/KOC (pH 7.4): 498.21; (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)Polarizability: 18.72×10-24cm3; (17)Surface Tension: 59.2 dyne/cm; (18)Density: 1.781 g/cm3; (19)Flash Point: 139.4 °C; (20)Enthalpy of Vaporization: 54.74 kJ/mol; (21)Boiling Point: 306.9 °C at 760 mmHg; (22)Vapour Pressure: 0.000752 mmHg at 25°C.
You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin, and may cause sensitization by skin contact. It is also harmful if swallowed. Therefore, you had better take the following instructions: Wear suitable protective clothing and gloves, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: c1c(cc(cc1[N+](=O)[O-])Br)C=O
(2)InChI: InChI=1/C7H4BrNO3/c8-6-1-5(4-10)2-7(3-6)9(11)12/h1-4H
(3)InChIKey: OUDCOMBHRXKPIJ-UHFFFAOYAG