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CAS No.: | 55912-20-4 |
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Name: | 4-CHLORO-3-NITROBENZYL ALCOHOL |
Article Data: | 17 |
Molecular Structure: | |
Formula: | C7H6ClNO3 |
Molecular Weight: | 187.583 |
Synonyms: | Benzylalcohol, 4-chloro-:3-nitro- (6CI,7CI);(4-Chloro-3-nitrophenyl)methanol;1-Chloro-4-hydroxymethyl-2-nitrobenzene;3-Hydroxymethyl-6-chloronitrobenzene;3-Nitro-4-chlorobenzyl alcohol;4-Chloro-3-nitrobenzenemethanol;4-Chloro-3-nitrobenzyl alcohol; |
EINECS: | 259-901-4 |
Density: | 1.476 g/cm3 |
Melting Point: | 62-64 °C(lit.) |
Boiling Point: | 347.6 °C at 760 mmHg |
Flash Point: | 164 °C |
Appearance: | Light yellow to light brown powder or needles |
Hazard Symbols: | Xi |
Risk Codes: | 36/37/38 |
Safety: | 24/25-36-26 |
PSA: | 66.05000 |
LogP: | 2.26370 |
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The CAS register number of Benzenemethanol,4-chloro-3-nitro- is 55912-20-4. It also can be called as 3-Nitro-4-chlorobenzyl alcohol and the IUPAC name about this chemical is (4-chloro-3-nitrophenyl)methanol. The molecular formula about this chemical is C7H6ClNO3 and the molecular weight is 187.58. It belongs to the following product categories which include Benzhydrols, Benzyl & Special Alcohols; Alcohols; C7 to C8; Oxygen Compounds and so on.
Physical properties about Benzenemethanol,4-chloro-3-nitro- are: (1)ACD/LogP: 1.15; (2)ACD/LogD (pH 5.5): 1.15; (3)ACD/LogD (pH 7.4): 1.15; (4)ACD/BCF (pH 5.5): 4.42; (5)ACD/BCF (pH 7.4): 4.42; (6)ACD/KOC (pH 5.5): 100.81; (7)ACD/KOC (pH 7.4): 100.81; (8)#H bond acceptors: 4; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 3; (11)Polar Surface Area: 55.05 Å2; (12)Index of Refraction: 1.611; (13)Molar Refractivity: 44.14 cm3; (14)Molar Volume: 127 cm3; (15)Polarizability: 17.5x10-24cm3; (16)Surface Tension: 59 dyne/cm; (17)Density: 1.476 g/cm3; (18)Flash Point: 164 °C; (19)Enthalpy of Vaporization: 62.46 kJ/mol; (20)Boiling Point: 347.6 °C at 760 mmHg; (21)Vapour Pressure: 2.01E-05 mmHg at 25 °C.
Preparation: this chemical can be prepared by 4-chloro-3-nitro-benzaldehyde. This reaction will need reagent of 1 M aluminum isopropoxide and solvent of propan-2-ol. The reaction needs heating and the yield is about 85%.
Uses of Benzenemethanol,4-chloro-3-nitro-: it can be used to produce 1-chloro-4-methoxymethyl-2-nitro-benzene with iodomethane. This reaction will need reagent of KOH and solvent of dimethylsulfoxide. The reaction time is 1 hour with ambient temperature. The yield is about 83%.
When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin and it may cause inflammation to the skin or other mucous membranes. If you want to use this chemical, wear suitable protective clothing. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. When you are using it, avoid contact with skin and eyes. It is slightly hazardous to water. It is not permitted undiluted product or large quantities to reach ground water, water course or sewage system. If no official permission, do not put materials into the surroundings. If you want to store it, you should keep the container tightly sealed in dry, cool places and please ensure that the workshop is well ventilated or equipped with exhaust device. If you store and use this chemical according the rule, normally it will not be decomposed and there is no dangerous reflect.
You can still convert the following datas into molecular structure:
(1)SMILES: O=[N+]([O-])c1cc(ccc1Cl)CO
(2)InChI: InChI=1/C7H6ClNO3/c8-6-2-1-5(4-10)3-7(6)9(11)12/h1-3,10H,4H2
(3)InChIKey: QLLRQJDSYJIXTN-UHFFFAOYAG
(4)Std. InChI: InChI=1S/C7H6ClNO3/c8-6-2-1-5(4-10)3-7(6)9(11)12/h1-3,10H,4H2
(5)Std. InChIKey: QLLRQJDSYJIXTN-UHFFFAOYSA-N