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2234-26-6 molecular structure
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(1S,4R)-bicyclo[2.2.1]heptane-2-carbonitrile

ChemBase ID: 145201
Molecular Formular: C8H11N
Molecular Mass: 121.17964
Monoisotopic Mass: 121.08914936
SMILES and InChIs

SMILES:
C1C[C@H]2C[C@@H]1CC2C#N
Canonical SMILES:
N#CC1C[C@H]2C[C@@H]1CC2
InChI:
InChI=1S/C8H11N/c9-5-8-4-6-1-2-7(8)3-6/h6-8H,1-4H2/t6-,7+,8?/m1/s1
InChIKey:
GAHKEUUHTHVKEA-KVARREAHSA-N

Cite this record

CBID:145201 http://www.chembase.cn/molecule-145201.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,4R)-bicyclo[2.2.1]heptane-2-carbonitrile
IUPAC Traditional name
(1S,4R)-bicyclo[2.2.1]heptane-2-carbonitrile
Synonyms
2-Norbornanecarbonitrile, mixture of endo and exo
2-降莰烷甲腈,内型和外型混合物
CAS Number
2234-26-6
EC Number
218-782-9
MDL Number
MFCD00167577
PubChem SID
162239411
24897629
PubChem CID
11018150

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
N32059 external link Add to cart Please log in.
Data Source Data ID
PubChem 11018150 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.613849  LogD (pH = 7.4) 1.613849 
Log P 1.613849  Molar Refractivity 35.5192 cm3
Polarizability 13.848088 Å3 Polar Surface Area 23.79 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
43-45 °C(lit.) expand Show data source
Boiling Point
73-75 °C/10 mmHg(lit.) expand Show data source
Flash Point
174.2 °F expand Show data source
79 °C expand Show data source
RTECS
RB6960000 expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
1325 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
4.1 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
11-20/21/22-36/37/38 expand Show data source
Safety Statements
16-26-27-36/37/39 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H228-H302-H312-H315-H319-H332-H335 expand Show data source
GHS Precautionary statements
P210-P261-P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges expand Show data source
RID/ADR
UN 1325 4.1/PG 2 expand Show data source
Purity
98% expand Show data source
Empirical Formula (Hill Notation)
C8H11N expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - N32059 external link
Packaging
10 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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