Home > Compound List > Compound details
35354-29-1 molecular structure
click picture or here to close

3,5-bis(acetyloxy)benzoic acid

ChemBase ID: 75357
Molecular Formular: C11H10O6
Molecular Mass: 238.1935
Monoisotopic Mass: 238.04773804
SMILES and InChIs

SMILES:
OC(=O)c1cc(cc(c1)OC(=O)C)OC(=O)C
Canonical SMILES:
CC(=O)Oc1cc(OC(=O)C)cc(c1)C(=O)O
InChI:
InChI=1S/C11H10O6/c1-6(12)16-9-3-8(11(14)15)4-10(5-9)17-7(2)13/h3-5H,1-2H3,(H,14,15)
InChIKey:
QBTDQJMLMVEUTQ-UHFFFAOYSA-N

Cite this record

CBID:75357 http://www.chembase.cn/molecule-75357.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,5-bis(acetyloxy)benzoic acid
IUPAC Traditional name
3,5-bis(acetyloxy)benzoic acid
Synonyms
3,5-Diacetoxybenzoic acid
3,5-Diacetoxybenzoic acid
3,5-二乙酰氧基苯甲酸
CAS Number
35354-29-1
MDL Number
MFCD00017591
Beilstein Number
2741728
PubChem SID
162040275
PubChem CID
539869

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 539869 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.5517144  H Acceptors
H Donor LogD (pH = 5.5) -1.0965545 
LogD (pH = 7.4) -2.513936  Log P 0.8453507 
Molar Refractivity 55.579 cm3 Polarizability 21.666952 Å3
Polar Surface Area 89.9 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
158-160°C expand Show data source
Storage Warning
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

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