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| CAS No.: | 89639-98-5 |
|---|---|
| Name: | 2-Chloro-3-nitrobenzyl alcohol |
| Article Data: | 12 |
| Molecular Structure: | |
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| Formula: | C7H6ClNO3 |
| Molecular Weight: | 187.583 |
| Synonyms: | Benzylalcohol, 2-chloro-3-nitro- (6CI,7CI);(2-Chloro-3-nitrophenyl)methanol;2-Chloro-3-nitrobenzyl alcohol;benzenemethanol, 2-chloro-3-nitro-; |
| Density: | 1.476 g/cm3 |
| Boiling Point: | 347.6 °C at 760 mmHg |
| Flash Point: | 164 °C |
| PSA: | 66.05000 |
| LogP: | 2.26370 |
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- Total:30 Page 1 of 1 1
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Specification
The 2-Chloro-3-nitrobenzyl alcohol, with the CAS registry number 89639-98-5, has the systematic name of (2-chloro-3-nitrophenyl)methanol. It is a kind of organics, and should be stored at dry and cool environment. And the molecular formula of the chemical is C7H6ClNO3.
The characteristics of 2-Chloro-3-nitrobenzyl alcohol are as followings: (1)ACD/LogP: 1.15; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.15; (4)ACD/LogD (pH 7.4): 1.15; (5)ACD/BCF (pH 5.5): 4.42; (6)ACD/BCF (pH 7.4): 4.42; (7)ACD/KOC (pH 5.5): 100.81; (8)ACD/KOC (pH 7.4): 100.81; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 66.05 Å2; (13)Index of Refraction: 1.611; (14)Molar Refractivity: 44.14 cm3; (15)Molar Volume: 127 cm3; (16)Polarizability: 17.5×10-24cm3; (17)Surface Tension: 59 dyne/cm; (18)Density: 1.476 g/cm3; (19)Flash Point: 164 °C; (20)Enthalpy of Vaporization: 62.46 kJ/mol; (21)Boiling Point: 347.6 °C at 760 mmHg; (22)Vapour Pressure: 2.01E-05 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: OCc1cccc(N(=O)=O)c1Cl
(2)InChI: InChI=1/C7H6ClNO3/c8-7-5(4-10)2-1-3-6(7)9(11)12/h1-3,10H,4H2
(3)InChIKey: MOCPJIDJALBRIX-UHFFFAOYAH