Name: 3-CHLORO-2-NITROBENZYL ALCOHOL 97
SKU: 77158-86-2

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Basic Information

Molecular Structure:
CAS No.:	77158-86-2
Name:	3-CHLORO-2-NITROBENZYL ALCOHOL 97
Article Data:	2

Formula:	C₇H₆ClNO₃
Molecular Weight:	187.583
Synonyms:	2-Nitro-3-chlorobenzylalcohol;
Density:	1.477 g/cm³
Melting Point:	65-69 °C
Boiling Point:	319.393 °C at 760 mmHg
Flash Point:	146.964 °C
Hazard Symbols:	Xi
Risk Codes:	36/37/38-43
Safety:	26-36/37
PSA:	66.05000
LogP:	2.26370

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Specification

The Benzenemethanol,3-chloro-2-nitro-, with the CAS registry number 77158-86-2, is also known as 3-Chloro-2-nitrobenzyl alcohol. It belongs to the product categories of Alcohols; C7 to C8; Oxygen Compounds. This chemical's molecular formula is C₇H₆ClNO₃ and molecular weight is 187.58. What's more, its systematic name is called (3-Chloro-2-nitrophenyl)methanol.

Physical properties about Benzenemethanol,3-chloro-2-nitro- are: (1)ACD/LogP: 1.97; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1; (4)ACD/LogD (pH 7.4): 1; (5)ACD/BCF (pH 5.5): 4; (6)ACD/BCF (pH 7.4): 4; (7)ACD/KOC (pH 5.5): 101; (8)ACD/KOC (pH 7.4): 101; (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: 1.612; (14)Molar Refractivity: 44.145 cm³; (15)Molar Volume: 127.042 cm³; (16)Surface Tension: 59.048 dyne/cm; (17)Density: 1.477 g/cm³; (18)Flash Point: 146.964 °C; (19)Enthalpy of Vaporization: 59.223 kJ/mol; (20)Boiling Point: 319.393 °C at 760 mmHg; (21)Vapour Pressure: 0 mmHg at 25 °C.

Preparation of Benzenemethanol,3-chloro-2-nitro-: this chemical can be prepared by 3-Chloro-2-nitro-benzoic acid. This reaction needs reagent B₂H₆ and solvent tetrahydrofuran at ambient temperature. The reaction time is 2 hours. The yield is 88 %.

Benzenemethanol,3-chloro-2-nitro- can be prepared by 3-Chloro-2-nitro-benzoic acid.

Uses of Benzenemethanol,3-chloro-2-nitro-: it is used to produce other chemicals. For example, it can react with Dimethylamine to get (3-Dimethylamino-2-nitro-phenyl)-methanol. The reaction occurs with solvents H₂O, dimethylformamide at temperature of 120 °C for 4 hours. The yield is 76 %.

Benzenemethanol,3-chloro-2-nitro- can react with Dimethylamine to get (3-Dimethylamino-2-nitro-phenyl)-methanol.

When you are dealing with this chemical, you should be very careful. This chemical is irritating to eyes, respiratory system and skin. It may cause sensitisation by skin contacting. Therefore, you should wear suitable protective clothing, gloves and eye/face protection. In case of contacting with eyes, you should rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1) SMILES: O=[N+]([O-])c1c(cccc1Cl)CO
(2) InChI: InChI=1S/C7H6ClNO3/c8-6-3-1-2-5(4-10)7(6)9(11)12/h1-3,10H,4H2
(3) InChIKey: ZSMDJSXEFYWXPD-UHFFFAOYSA-N