α-Amino-4-chlorobenzeneacetic acid
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α-Amino-4-chlorobenzeneacetic acid
structure -
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CAS No:
6212-33-5
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Formula:
C8H8ClNO2
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Chemical Name:
α-Amino-4-chlorobenzeneacetic acid
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Synonyms:
Benzeneacetic acid,α-amino-4-chloro-;Glycine,2-(p-chlorophenyl)-;α-Amino-4-chlorobenzeneacetic acid;2-(4-Chlorophenyl)glycine;DL-2-(p-Chlorophenyl)glycine;DL-(4-Chlorophenyl)glycine;2-Amino-2-(4-chlorophenyl)acetic acid;α-(p-Chlorophenyl)glycine;7292-70-8
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CAS No:
Safety Information
NONH for all modes of transport
3
R22; R36/37/38
S26-S36
Xn
P261-P305 + P351 + P338
H302-H315-H319-H335
|Warning|H302 (95%): Harmful if swallowed [Warning Acute toxicity, oral]|P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501|Aggregated GHS information provided by 41 companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.|H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]|P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501|Aggregated GHS information provided by 157 companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
α-Amino-4-chlorobenzeneacetic acid Use and Manufacturing
A solution of 4-chlorobenzaldehyde (4.79 g, 34.08 mmol) inmethanol (10 mL) was added dropwise under vigorous stirring to a solution of KCN (2.48 g, 38.08 mmol) and NH4Cl (2.04 g, 38.08 mmol) in water (10 mL). The reaction mixture was vigorously stirred at room temperature for 2 h. Then, water (25 mL) was added and the resulting mixture was extracted with toluene (25 mL). The aqueous layer was discarded and the toluene phase was extracted with 6N aqueous HCl (3 × 10 mL). The combined aqueous phasewas refluxed for 24 h. After that, the reaction mixture was evaporated and the resulting residue was suspended in water. The pHwas adjusted to 6–7 by means of the addition of small portions ofNa2CO3to precipitate the amino acid. The (4-chlorophenyl)glycinewas filtered and dried (2.16 g, 11.62 mmol, 34percent yield) and used inthe next step without further purification. Thionyl chloride (1.79 mL, 24.59 mmol) was added dropwiseto an ice-cooled suspension of (4-chlorophenyl)glycine (2.16 g, 11.62 mmol) in dry methanol (29 mL). The resulting solution wasstirred at room temperature for 24 h. Then, the solvent was con-centrated under vacuum and the residue was lyophilized to afforda white solid (2.55 g, 10.80 mmol, 93percent yield). Mp 196–198C (lit.194–197C [10]);1H NMR (D2O, 400 MHz) (, ppm) 7.54–7.50 (m, 2H, C6H4), 7.46–7.41 (m, 2H, C6H4), 5.30 (s, 1H, CH), 3.81 (s, 3H, CH3);13C NMR (D2O, 100 MHz) (, ppm) 169.2 (C), 135.9 (C), 129.7(2 x CH), 129.6 (2 x CH), 129.5 (C), 55.7 (CH3), 53.9 (CH); HRMS (ESI-TOF) calc. for [C9H11ClNO2]+requires 200.0473, found 200.0464.
For synthetic drugs
Intermediates
1,000,000 - 10,000,000 lb
Pesticide, fertilizer, and other agricultural chemical manufacturing|Benzeneacetic acid, .alpha.-amino-4-chloro-: ACTIVE|PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.
Computed Properties
Molecular Weight:185.61
XLogP3:-1.1
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:2
Exact Mass:185.0243562
Monoisotopic Mass:185.0243562
Topological Polar Surface Area:63.3
Heavy Atom Count:12
Complexity:166
Undefined Atom Stereocenter Count:1
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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α-Amino-4-chlorobenzeneacetic acid
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