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7292-70-8 molecular structure
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2-amino-2-(4-chlorophenyl)acetic acid

ChemBase ID: 42096
Molecular Formular: C8H8ClNO2
Molecular Mass: 185.60762
Monoisotopic Mass: 185.02435618
SMILES and InChIs

SMILES:
C(=O)(C(c1ccc(cc1)Cl)N)O
Canonical SMILES:
NC(c1ccc(cc1)Cl)C(=O)O
InChI:
InChI=1S/C8H8ClNO2/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7H,10H2,(H,11,12)
InChIKey:
QGJGBYXRJVIYGA-UHFFFAOYSA-N

Cite this record

CBID:42096 http://www.chembase.cn/molecule-42096.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-amino-2-(4-chlorophenyl)acetic acid
IUPAC Traditional name
amino(4-chlorophenyl)acetic acid
Synonyms
2-Amino-2-(4-chlorophenyl)acetic acid
amino(4-chlorophenyl)acetic acid
(±)-alpha-Amino-4-chlorophenylacetic acid
4-Chloro-DL-phenylglycine
(±)-α-Amino-4-chlorophenylacetic acid
(±)-4-Chlorophenylglycine
(±)-α-氨基-4-氯苯基乙酸
(±)-4-氯苯甘氨酸
CAS Number
7292-70-8
6212-33-5
MDL Number
MFCD00049328
PubChem SID
162046859
24885893
PubChem CID
587821

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.564387  H Acceptors
H Donor LogD (pH = 5.5) -0.8693775 
LogD (pH = 7.4) -0.88538873  Log P -0.86932504 
Molar Refractivity 45.1661 cm3 Polarizability 17.948448 Å3
Polar Surface Area 63.32 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
219 - 221°C expand Show data source
275 - 280 °C expand Show data source
275-280°C expand Show data source
Partition Coefficient
-1.01873 expand Show data source
Hydrophobicity(logP)
-0.982 expand Show data source
Storage Warning
IRRITANT expand Show data source
European Hazard Symbols
X expand Show data source
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
26-36/37-60 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H301-H315-H319-H335 expand Show data source
H302-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P301+P310-P305+P351+P338-P302+P352-P405-P501 expand Show data source
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
>95% expand Show data source
≥98.0% (TLC) expand Show data source
95% expand Show data source
95+% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C8H8ClNO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 69171 external link
Packaging
25, 100 g in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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