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444814-32-8 molecular structure
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(4R)-4-(chloromethyl)-3-[(1R)-1-phenylethyl]-1,3-oxazolidin-2-one

ChemBase ID: 151671
Molecular Formular: C12H14ClNO2
Molecular Mass: 239.69806
Monoisotopic Mass: 239.07130637
SMILES and InChIs

SMILES:
C[C@H](c1ccccc1)N1[C@H](COC1=O)CCl
Canonical SMILES:
ClC[C@H]1COC(=O)N1[C@@H](c1ccccc1)C
InChI:
InChI=1S/C12H14ClNO2/c1-9(10-5-3-2-4-6-10)14-11(7-13)8-16-12(14)15/h2-6,9,11H,7-8H2,1H3/t9-,11+/m1/s1
InChIKey:
RDJVMESMFKYWJT-KOLCDFICSA-N

Cite this record

CBID:151671 http://www.chembase.cn/molecule-151671.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4R)-4-(chloromethyl)-3-[(1R)-1-phenylethyl]-1,3-oxazolidin-2-one
IUPAC Traditional name
(4R)-4-(chloromethyl)-3-[(1R)-1-phenylethyl]-1,3-oxazolidin-2-one
Synonyms
(4R)-4-(Chloromethyl)-3-[(1R)-1-phenylethyl]-2-oxazolidinone
(4R)-4-(氯甲基)-3-[(1R)-1-苯乙基]-2-噁唑烷酮
CAS Number
444814-32-8
MDL Number
MFCD03701616
PubChem SID
162245821
24880580
PubChem CID
728611

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
570613 external link Add to cart Please log in.
Data Source Data ID
PubChem 728611 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.730135  LogD (pH = 7.4) 2.730135 
Log P 2.730135  Molar Refractivity 61.9588 cm3
Polarizability 24.386333 Å3 Polar Surface Area 29.54 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
60-65 °C(lit.) 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
98% expand Show data source
Optical Purity
ee: 98% (GLC) expand Show data source
Empirical Formula (Hill Notation)
C12H14ClNO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 570613 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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