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120-74-1 molecular structure
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bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

ChemBase ID: 70556
Molecular Formular: C8H10O2
Molecular Mass: 138.1638
Monoisotopic Mass: 138.06807956
SMILES and InChIs

SMILES:
C12C(CC(C=C1)C2)C(=O)O
Canonical SMILES:
OC(=O)C1CC2CC1C=C2
InChI:
InChI=1S/C8H10O2/c9-8(10)7-4-5-1-2-6(7)3-5/h1-2,5-7H,3-4H2,(H,9,10)
InChIKey:
FYGUSUBEMUKACF-UHFFFAOYSA-N

Cite this record

CBID:70556 http://www.chembase.cn/molecule-70556.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
IUPAC Traditional name
bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
Synonyms
Bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
Bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
5-Norbornene-2-carboxylic acid, predominantly endo isomer
5-Norbornene-2-carboxylic acid
5-降冰片烯-2-甲酸
CAS Number
120-74-1
EC Number
204-422-8
MDL Number
MFCD00085356
Beilstein Number
637167
PubChem SID
162036271
PubChem CID
78949

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.5561824  H Acceptors
H Donor LogD (pH = 5.5) 0.2044758 
LogD (pH = 7.4) -1.569031  Log P 1.1939784 
Molar Refractivity 37.6565 cm3 Polarizability 14.291222 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)
Apperance
light yellow liquid expand Show data source
Boiling Point
136-138°C/14mm expand Show data source
Flash Point
>110°C(230°F) expand Show data source
Density
1.129 expand Show data source
Refractive Index
1.4940 expand Show data source
Storage Warning
IRRITANT expand Show data source
UN Number
3265 expand Show data source
UN3265 expand Show data source
MSDS Link
Download expand Show data source
Hazard Class
8 expand Show data source
Packing Group
III expand Show data source
Risk Statements
34 expand Show data source
Safety Statements
26-36/37/39-45 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS Hazard statements
H314-H318 expand Show data source
GHS Precautionary statements
P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
97% expand Show data source
99% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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