Home > Compound List > Compound details
30379-58-9 molecular structure
click picture or here to close

benzyl 2-hydroxyacetate

ChemBase ID: 145402
Molecular Formular: C9H10O3
Molecular Mass: 166.1739
Monoisotopic Mass: 166.06299418
SMILES and InChIs

SMILES:
c1ccc(cc1)COC(=O)CO
Canonical SMILES:
OCC(=O)OCc1ccccc1
InChI:
InChI=1S/C9H10O3/c10-6-9(11)12-7-8-4-2-1-3-5-8/h1-5,10H,6-7H2
InChIKey:
VPYJBEIOKFRWQZ-UHFFFAOYSA-N

Cite this record

CBID:145402 http://www.chembase.cn/molecule-145402.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
benzyl 2-hydroxyacetate
IUPAC Traditional name
benzyl 2-hydroxyacetate
Synonyms
Benzyl glycolate
乙醇酸苯甲酯
CAS Number
30379-58-9
MDL Number
MFCD00191776
PubChem SID
24865715
162239608
PubChem CID
561337

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
410926 external link Add to cart Please log in.
Data Source Data ID
PubChem 561337 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.126605  H Acceptors
H Donor LogD (pH = 5.5) 0.8297734 
LogD (pH = 7.4) 0.8297726  Log P 0.8297734 
Molar Refractivity 43.7276 cm3 Polarizability 17.242043 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)
Boiling Point
136 °C/14 mmHg(lit.) expand Show data source
Flash Point
>113 °C expand Show data source
>235.4 °F expand Show data source
Density
1.171 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.527(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 expand Show data source
Purity
97% expand Show data source
Linear Formula
HOCH2CO2CH2C6H5 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 410926 external link
Packaging
5, 25 mL in glass bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle