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| CAS No.: | 77532-86-6 |
|---|---|
| Name: | 2-CHLORO-6-FORMYLBENZONITRILE |
| Molecular Structure: | |
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| Formula: | C8H4ClNO |
| Molecular Weight: | 165.579 |
| Synonyms: | 3-Chloro-2-Cyanobenzaldehyde; |
| Density: | 1.32 g/cm3 |
| Boiling Point: | 323.5 °C at 760 mmHg |
| Flash Point: | 149.5 °C |
| PSA: | 40.86000 |
| LogP: | 2.02418 |
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- Total:21 Page 1 of 1 1
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Specification
The 5-Chloro-2-formylbenzonitrile with CAS registry number of 77532-86-6 is also called 3-Chloro-2-Cyanobenzaldehyde. The IUPAC name is 2-Chloro-6-formylbenzonitrile. In addition, the formula is C8H4ClNO and the molecular weight is 165.5765.
Physical properties about this chemical are: (1)ACD/LogP: 2.03; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.03; (4)ACD/LogD (pH 7.4): 2.03; (5)ACD/BCF (pH 5.5): 20.47; (6)ACD/BCF (pH 7.4): 20.47; (7)ACD/KOC (pH 5.5): 302.04; (8)ACD/KOC (pH 7.4): 302.04; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 40.86 Å2; (13)Index of Refraction: 1.573; (14)Molar Refractivity: 41.11 cm3; (15)Molar Volume: 124.7 cm3; (16)Polarizability: 16.29 ×10-24cm3; (17)Surface Tension: 53.5 dyne/cm; (18)Density: 1.32 g/cm3; (19)Flash Point: 149.5 °C; (20)Enthalpy of Vaporization: 56.55 kJ/mol; (21)Boiling Point: 323.5 °C at 760 mmHg; (22)Vapour Pressure: 0.00026 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: N#Cc1c(cccc1Cl)C=O
(2)InChI: InChI=1/C8H4ClNO/c9-8-3-1-2-6(5-11)7(8)4-10/h1-3,5H
(3)InChIKey: YJNHLGKBKBWMNT-UHFFFAOYAN