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120-74-1 molecular structure
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(1R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

ChemBase ID: 148824
Molecular Formular: C8H10O2
Molecular Mass: 138.1638
Monoisotopic Mass: 138.06807956
SMILES and InChIs

SMILES:
C1[C@@H]2CC([C@H]1C=C2)C(=O)O
Canonical SMILES:
OC(=O)C1C[C@H]2C[C@@H]1C=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)/t5-,6+,7?/m1/s1
InChIKey:
FYGUSUBEMUKACF-JEAXJGTLSA-N

Cite this record

CBID:148824 http://www.chembase.cn/molecule-148824.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
IUPAC Traditional name
(1R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
Synonyms
5-Norbornene-2-carboxylic acid, mixture of endo and exo, predominantly endo
5-降冰片烯-2-羧酸,内型和外型混合物,主要为内型
CAS Number
120-74-1
EC Number
204-422-8
MDL Number
MFCD00085356
PubChem SID
162242998
24868278
PubChem CID
10855523

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
446440 external link Add to cart Please log in.
Data Source Data ID
PubChem 10855523 external link

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)
Boiling Point
136-138 °C/14 mmHg(lit.) expand Show data source
Flash Point
113 °C expand Show data source
235.4 °F expand Show data source
Density
1.129 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.494(lit.) expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
3265 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
8 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
34 expand Show data source
Safety Statements
26-36/37/39-45 expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H314 expand Show data source
GHS Precautionary statements
P280-P305 + P351 + P338-P310 expand Show data source
Personal Protective Equipment
Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 3265 8/PG 3 expand Show data source
Purity
98% expand Show data source
Empirical Formula (Hill Notation)
C8H10O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 446440 external link
Packaging
25 mL in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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