Basic information
- Name:
1,3-Benzenedicarboxaldehyde,2-bromo-
- Superlist Name:
- 2-Bromobenzene-1,3-dialdehyde
- CAS No.:
79839-49-9
- Molecular Structure:
- Formula:
- C8H5BrO2
- Molecular Weight:
- 213.03
- Synonyms:
- 1-Bromo-2,6-diformylbenzene;2-Bromobenzene-1,3-dialdehyde;2-Bromobenzene-1,3-dicarboxaldehyde;2-Bromoisophthaldehyde;
- Density:
- 1.652 g/cm3
- Melting Point:
- 139 °C
- Boiling Point:
- 298.02 °C at 760 mmHg
- Flash Point:
- 121.394 °C
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Specification
The 2-Bromobenzene-1,3-dialdehyde is an organic compound with the formula C8H5BrO2. The IUPAC name of this chemical is 2-bromobenzene-1,3-dicarbaldehyde. With the CAS register number 79839-49-9, it is also named as 1,3-benzenedicarboxaldehyde, 2-bromo-. In addition, the molecular weight is 213.03.
The other characteristics of 2-Bromobenzene-1,3-dialdehyde can be summarized as: (1)ACD/LogP: 1.39; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2; (4)ACD/LogD (pH 7.4): 2; (5)ACD/BCF (pH 5.5): 27; (6)ACD/BCF (pH 7.4): 27; (7)ACD/KOC (pH 5.5): 369; (8)ACD/KOC (pH 7.4): 369; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 34.14 Å2; (13)Index of Refraction: 1.657; (14)Molar Refractivity: 47.449 cm3; (15)Molar Volume: 128.95 cm3; (16)Surface Tension: 52.973 dyne/cm; (17)Enthalpy of Vaporization: 53.791 kJ/mol; (18)Vapour Pressure: 0.001 mmHg at 25°C; (19)Rotatable Bond Count: 2; (20)Exact Mass: 211.947292; (21)MonoIsotopic Mass: 211.947292; (22)Topological Polar Surface Area: 34.1; (23)Heavy Atom Count: 11; (24)Complexity: 142 .
People can use the following data to convert to the molecule structure.
1. SMILES:O=Cc1cccc(C=O)c1Br
2. InChI:InChI=1/C8H5BrO2/c9-8-6(4-10)2-1-3-7(8)5-11/h1-5H
3. InChIKey:RZUSSKMZLHKMHU-UHFFFAOYAF
4. Std. InChI:InChI=1S/C8H5BrO2/c9-8-6(4-10)2-1-3-7(8)5-11/h1-5H
5. Std. InChIKey:RZUSSKMZLHKMHU-UHFFFAOYSA-N
