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7622-22-2 molecular structure
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benzyl (2R)-2-hydroxy-3-phenylpropanoate

ChemBase ID: 148841
Molecular Formular: C16H16O3
Molecular Mass: 256.29644
Monoisotopic Mass: 256.10994437
SMILES and InChIs

SMILES:
c1ccc(cc1)C[C@H](C(=O)OCc1ccccc1)O
Canonical SMILES:
O=C([C@@H](Cc1ccccc1)O)OCc1ccccc1
InChI:
InChI=1S/C16H16O3/c17-15(11-13-7-3-1-4-8-13)16(18)19-12-14-9-5-2-6-10-14/h1-10,15,17H,11-12H2/t15-/m1/s1
InChIKey:
XFULYMQQCZRWQB-OAHLLOKOSA-N

Cite this record

CBID:148841 http://www.chembase.cn/molecule-148841.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
benzyl (2R)-2-hydroxy-3-phenylpropanoate
IUPAC Traditional name
benzyl (2R)-2-hydroxy-3-phenylpropanoate
Synonyms
Benzyl (R)-(+)-2-hydroxy-3-phenylpropionate
(R)-(+)-2-羟基-3-苯丙酸苄酯
CAS Number
7622-22-2
MDL Number
MFCD00674062
PubChem SID
162243014
24869909
PubChem CID
9992574

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
461784 external link Add to cart Please log in.
Data Source Data ID
PubChem 9992574 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.614346  H Acceptors
H Donor LogD (pH = 5.5) 3.054864 
LogD (pH = 7.4) 3.0548613  Log P 3.054864 
Molar Refractivity 72.8405 cm3 Polarizability 28.668251 Å3
Polar Surface Area 46.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
20-30 °C(lit.) expand Show data source
Boiling Point
228 °C(lit.) expand Show data source
Flash Point
>113 °C expand Show data source
>235.4 °F expand Show data source
Density
1.14 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.559(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
97% expand Show data source
Linear Formula
C6H5CH2CH(OH)CO2CH2C6H5 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 461784 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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