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53440-12-3 molecular structure
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1,2,3,4-tetrahydronaphthalene-2-carboxylic acid

ChemBase ID: 150911
Molecular Formular: C11H12O2
Molecular Mass: 176.21178
Monoisotopic Mass: 176.08372962
SMILES and InChIs

SMILES:
c1ccc2c(c1)CCC(C2)C(=O)O
Canonical SMILES:
OC(=O)C1CCc2c(C1)cccc2
InChI:
InChI=1S/C11H12O2/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-4,10H,5-7H2,(H,12,13)
InChIKey:
NTAGXJQHJQUOOA-UHFFFAOYSA-N

Cite this record

CBID:150911 http://www.chembase.cn/molecule-150911.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
IUPAC Traditional name
tetralin-β-carboxylic acid
Synonyms
Tetralin-2-carboxylic acid
1,2,3,4-Tetrahydro-2-naphthoic acid
1,2,3,4-Tetrahydro-2-naphthoic acid
四氢萘-2-甲酸
1,2,3,4-四氢-2-萘甲酸
CAS Number
53440-12-3
EC Number
258-553-0
MDL Number
MFCD00001741
Beilstein Number
2050435
PubChem SID
162245071
24850761
24888902
PubChem CID
101370

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 101370 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.5854645  H Acceptors
H Donor LogD (pH = 5.5) 1.6848663 
LogD (pH = 7.4) -0.09039469  Log P 2.6482446 
Molar Refractivity 49.7801 cm3 Polarizability 19.311228 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
92-96 °C expand Show data source
93-96 °C(lit.) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
≥98.0% (T) expand Show data source
95+% expand Show data source
98% expand Show data source
Grade
purum expand Show data source
Empirical Formula (Hill Notation)
C11H12O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 178683 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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