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23357-47-3 molecular structure
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(1R)-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid

ChemBase ID: 180079
Molecular Formular: C11H12O2
Molecular Mass: 176.21178
Monoisotopic Mass: 176.08372962
SMILES and InChIs

SMILES:
[C@H]1(CCCc2ccccc12)C(=O)O
Canonical SMILES:
OC(=O)[C@@H]1CCCc2c1cccc2
InChI:
InChI=1S/C11H12O2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-2,4,6,10H,3,5,7H2,(H,12,13)/t10-/m1/s1
InChIKey:
VDLWTJCSPSUGOA-SNVBAGLBSA-N

Cite this record

CBID:180079 http://www.chembase.cn/molecule-180079.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R)-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid
IUPAC Traditional name
(1R)-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid
Synonyms
(R)-1,2,3,4-Tetrahydro-naphthoic acid
(R)-1,2,3,4-Tetrahydro-1-naphthoic acid
(R)-1,2,3,4-四氢-1-萘酸
CAS Number
23357-47-3
MDL Number
MFCD07368364
PubChem SID
164235989
PubChem CID
12598147

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 12598147 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.5662656  H Acceptors
H Donor LogD (pH = 5.5) 1.6677581 
LogD (pH = 7.4) -0.106403716  Log P 2.6482446 
Molar Refractivity 49.7801 cm3 Polarizability 19.234285 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
56-58°C expand Show data source
Optical Rotation
+12 (c=1 in ethanol) 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
26-37 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
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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