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93939-74-3 molecular structure
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(2R)-2-amino-2-(4-fluorophenyl)acetic acid

ChemBase ID: 94273
Molecular Formular: C8H8FNO2
Molecular Mass: 169.1530232
Monoisotopic Mass: 169.05390672
SMILES and InChIs

SMILES:
Fc1ccc(cc1)[C@H](C(=O)O)N
Canonical SMILES:
N[C@H](c1ccc(cc1)F)C(=O)O
InChI:
InChI=1S/C8H8FNO2/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7H,10H2,(H,11,12)/t7-/m1/s1
InChIKey:
JKFYKCYQEWQPTM-SSDOTTSWSA-N

Cite this record

CBID:94273 http://www.chembase.cn/molecule-94273.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R)-2-amino-2-(4-fluorophenyl)acetic acid
IUPAC Traditional name
(R)-amino(4-fluorophenyl)acetic acid
Synonyms
4-Fluoro-D-α-phenylglycine
(2R)-(-)-2-Amino-2-(4-fluorophenyl)ethanoic acid
(R)-(-)-Amino(4-fluorophenyl)acetic acid
(-)-4-Fluoro-D-phenylglycine
(R)-Amino-(4-fluoro-phenyl)-acetic acid
D-对氟苯甘氨酸
CAS Number
93939-74-3
EC Number
300-363-8
MDL Number
MFCD00042727
Beilstein Number
5850632
PubChem SID
162080928
24870916
PubChem CID
124515

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 124515 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.5611964  H Acceptors
H Donor LogD (pH = 5.5) -1.3307201 
LogD (pH = 7.4) -1.3469683  Log P -1.3306649 
Molar Refractivity 40.5777 cm3 Polarizability 15.7752905 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
>300°C expand Show data source
≥300 °C expand Show data source
Optical Rotation
[α]20/D -138±2°, c = 1% in 1 M HCl expand Show data source
Storage Warning
Irritant/Hygroscopic/Store under Argon expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥99.0% (NT) expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C8H8FNO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 47355 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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