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3205-33-2 molecular structure
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(1R)-1-phenylethyl 3,5-dinitrobenzoate

ChemBase ID: 138633
Molecular Formular: C15H12N2O6
Molecular Mass: 316.26558
Monoisotopic Mass: 316.06953611
SMILES and InChIs

SMILES:
C[C@H](c1ccccc1)OC(=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-]
Canonical SMILES:
O=C(c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-])O[C@@H](c1ccccc1)C
InChI:
InChI=1S/C15H12N2O6/c1-10(11-5-3-2-4-6-11)23-15(18)12-7-13(16(19)20)9-14(8-12)17(21)22/h2-10H,1H3/t10-/m1/s1
InChIKey:
YATKDADIXNBBCZ-SNVBAGLBSA-N

Cite this record

CBID:138633 http://www.chembase.cn/molecule-138633.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R)-1-phenylethyl 3,5-dinitrobenzoate
IUPAC Traditional name
(1R)-1-phenylethyl 3,5-dinitrobenzoate
Synonyms
(R)-(-)-1-Phenylethyl 3,5-dinitrobenzoate
(R)-(-)-1-苯基乙基3,5-二硝基苯甲酸
CAS Number
3205-33-2
MDL Number
MFCD00674056
PubChem SID
24869869
162232885
PubChem CID
9858077

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
461571 external link Add to cart Please log in.
Data Source Data ID
PubChem 9858077 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.109734  H Acceptors
H Donor LogD (pH = 5.5) 3.9977393 
LogD (pH = 7.4) 3.9977393  Log P 3.9977393 
Molar Refractivity 81.7641 cm3 Polarizability 30.00612 Å3
Polar Surface Area 117.94 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
122-125 °C(lit.) expand Show data source
Optical Rotation
[α]22/D -47°, c = 2 in acetone expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Purity
98% expand Show data source
Linear Formula
(O2N)2C6H3CO2CH(C6H5)CH3 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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