Home > Compound List > Compound details
904316-40-1 molecular structure
click picture or here to close

(1R,2R)-1-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl benzoate

ChemBase ID: 142995
Molecular Formular: C17H16O3
Molecular Mass: 268.30714
Monoisotopic Mass: 268.10994437
SMILES and InChIs

SMILES:
c1ccc(cc1)C(=O)O[C@@H]1CCc2ccccc2[C@H]1O
Canonical SMILES:
O=C(c1ccccc1)O[C@@H]1CCc2c([C@H]1O)cccc2
InChI:
InChI=1S/C17H16O3/c18-16-14-9-5-4-6-12(14)10-11-15(16)20-17(19)13-7-2-1-3-8-13/h1-9,15-16,18H,10-11H2/t15-,16-/m1/s1
InChIKey:
DTWAJUHXCCVMBI-HZPDHXFCSA-N

Cite this record

CBID:142995 http://www.chembase.cn/molecule-142995.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,2R)-1-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl benzoate
IUPAC Traditional name
(1R,2R)-1-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl benzoate
Synonyms
(1R,2R)-1,2,3,4-Tetrahydro-1,2-naphthalenediol 2-benzoate
(1R,2R)-trans-1-Hydroxy-1,2,3,4-tetrahydro-2-naphthyl benzoate
(1R,2R)-1,2,3,4-四氢-1,2-萘二醇 2-苯甲酸酯
(1R,2R)-反式-1-羟基-1,2,3,4-四氢-2-萘基苯甲酸酯
CAS Number
904316-40-1
MDL Number
MFCD16621429
PubChem SID
162237221
PubChem CID
71310839

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
714097 external link Add to cart Please log in.
Data Source Data ID
PubChem 71310839 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.425966  H Acceptors
H Donor LogD (pH = 5.5) 3.6150851 
LogD (pH = 7.4) 3.615085  Log P 3.6150851 
Molar Refractivity 76.2392 cm3 Polarizability 29.748812 Å3
Polar Surface Area 46.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
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
Storage Temperature
2-8°C expand Show data source
Purity
≥96% expand Show data source
Optical Purity
ee: ≥97.0% expand Show data source
Empirical Formula (Hill Notation)
C17H16O3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 714097 external link
Packaging
250 mg 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