3-CHLORO-4-HYDROXYBENZONITRILE
-
3-CHLORO-4-HYDROXYBENZONITRILE
structure -
-
CAS No:
2315-81-3
-
Formula:
C7H4ClNO
-
Chemical Name:
3-CHLORO-4-HYDROXYBENZONITRILE
-
Synonyms:
BUTTPARK4357-94;4-Cyano-2-chlorophenol;2-Chloro-4-cyanophenol;3-CHLORO-4-HYDROXYBENZONITRILE;Benzonitrile,3-chloro-4-hydroxy-
-
CAS No:
Safety Information
III
6.1
3276
R20/21/22
S26-S36/37/39
Xi: Irritant;
P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, P501
H302
|Warning|H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]|P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501|Aggregated GHS information provided by 6 companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
3-CHLORO-4-HYDROXYBENZONITRILE Use and Manufacturing
To a solution of 3-chloro-4-methoxybenzonitrile (4.25g) in DCM (85m1) was added a -78°C dropwise 1M BBr3 in DCM (50.7m1). The reaction mixture was stirred at -78°C for 10mm and at rt overnight. The mixture was then stirred at 40°C for 4.5d and additional BBr3 sol. (26m1) was added on the first, second and third day, respectively. The reaction mixture wascarefully quenched with water, the solid precipitate was filtrated off. The layers were separated, the aq. phase was washed with DCM and the combined org. layers were dried over MgSO4, filtrated off and evaporated in vacuo. The crude was purified by CC (Büchi Sepacore, 50g cartridge, solvent A: Heptane, solvent B: EA, gradient in percentB: 0 to 40, flow rate: 30 mI/mm) to afford 3.17g of a brown oil. LC-MS (A): tR = 0.68 mm; [M+H]: not visible.To a solution of 3-chloro-4-methoxybenzonitrile (4.25g) in DCM (85 mL) was added a -78°C dropwise 1 M sol. of BBr
Computed Properties
Molecular Weight:153.56
XLogP3:2.2
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:2
Exact Mass:152.9981414
Monoisotopic Mass:152.9981414
Topological Polar Surface Area:44
Heavy Atom Count:10
Complexity:162
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
