(2S)-2-amino-2-(4-chlorophenyl)acetic acid
Basic information
- CAS
67336-19-0- Standard SMILES
N[C@H](C(=O)O)c1ccc(Cl)cc1- InChIKey
QGJGBYXRJVIYGA-KPOCXSGKNA-N- Molecular formula
- C8H8ClNO2
- Average molar mass
- 185.61 g/mol
- Monoisotopic mass
- 185.0243562
Names & identifiers
- Preferred name
- (2S)-2-amino-2-(4-chlorophenyl)acetic acid
- IUPAC
- (2S)-2-amino-2-(4-chlorophenyl)acetic acid
- English name
- (S)-Amino-(4-chloro-phenyl)-acetic acid
- Molecular formula
- C8H8ClNO2
- Molecular weight
- 185.61
Names & synonyms
67336-19-0(2S)-2-amino-2-(4-chlorophenyl)acetic acidRefChem:398228676-156-4h-phg(4-cl)-oh(s)-2-amino-2-(4-chlorophenyl)acetic acidL-4-Chlorophenylglycine(s)-amino-(4-chloro-phenyl)-acetic acid(s)-4-chlorophenylglycineMFCD03701467L-2-(4-Chlorophenyl)glycineSCHEMBL11733722
Show more names
Phg(4-Cl)-OHL-4-Cl-Phg-OH(4-CHLOROPHENYL)GLYCINEPARACHLOROPHENYLGLYCINE4-Chloro-L-2-phenylglycine
CS-W005720(2s)-amino(4-chlorophenyl)ethanoic acidalpha-Amino-4-chlorobenzeneacetic acid, (alphaS)-Z1201622400BENZENEACETIC ACID, ALPHA-AMINO-4-CHLORO-, (ALPHAS)-(s)-4-chlorophenyl glycine(S)-2-(4-CHLOROPHENYL)GLYCINEL-4-chloro-phenylglycine
Database identifiers
- CAS
67336-19-0- PubChem CID
- 738019
- UNII
- FSL7DF2U9W
- EC Number
- 676-156-4
- Nikkaji
- J418.702D
Properties
Computed structural properties
- XLogP
- -1.1
- Topological polar surface area
- 63.3 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 166
Physicochemical properties
- Melting point
- 229 °C · 229 °C
- Boiling point
- 328.8 · 328.8±32.0 °C(Predicted)
- Density
- 1.392 · 1.392±0.06 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- form
- powder to crystal
- pka
- 1.81 · 1.81±0.10(Predicted)
- color
- White to Almost white
- InChI
- InChI=1/C8H8ClNO2/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7H,10H2,(H,11,12)/t7-/s3
- InChIKey
- QGJGBYXRJVIYGA-KPOCXSGKNA-N
- SMILES
- C(O)(=O)[C@@H](N)C1=CC=C(Cl)C=C1 |&1:3,r|
- CAS DataBase Reference
- 67336 · 67336-19-0(CAS DataBase Reference)
- FDA UNII
- 7 DF2U9W · FSL7DF2U9W
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 319 · H319-H335-H315
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (33.3%)
Safety data
- hs_code
- 2922498590
- risk_code
- 25
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- T
- safety_code
- 45
- Hazard statements
- H319-H335-H315
- Precautionary statements
- P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
Chemistry & industry
Applications
UsesL-4-Chlorophenylglycine is used to prepare carbohydrates as templates.
Related reactions
1 records
Compound notes
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