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67064-09-9 molecular structure
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(1R,3r,5S,7s)-tricyclo[3.3.1.03,7]nonane-3-carbonyl chloride

ChemBase ID: 139846
Molecular Formular: C10H13ClO
Molecular Mass: 184.66262
Monoisotopic Mass: 184.06549272
SMILES and InChIs

SMILES:
C1[C@@H]2C[C@@H]3C[C@H]1C[C@@]3(C2)C(=O)Cl
Canonical SMILES:
ClC(=O)[C@]12C[C@H]3C[C@@H]2C[C@@H](C1)C3
InChI:
InChI=1S/C10H13ClO/c11-9(12)10-4-6-1-7(5-10)3-8(10)2-6/h6-8H,1-5H2/t6-,7+,8-,10-
InChIKey:
FEJBSNLESASJKD-WZXRXUJPSA-N

Cite this record

CBID:139846 http://www.chembase.cn/molecule-139846.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,3r,5S,7s)-tricyclo[3.3.1.03,7]nonane-3-carbonyl chloride
IUPAC Traditional name
(1R,3r,5S,7s)-tricyclo[3.3.1.03,7]nonane-3-carbonyl chloride
Synonyms
3-Noradamantanoyl chloride
Hexahydro-2,5-methanopentalene-3a(1H)-carbonyl chloride
3-Noradamantanecarbonyl chloride
六氢-2,5-甲桥并戊二烯-3a(1H)-碳酰氯
3-降金刚烷碳酰氯
CAS Number
67064-09-9
PubChem SID
162234094
24885444
PubChem CID
11126955

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
678678 external link Add to cart Please log in.
Data Source Data ID
PubChem 11126955 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.4685373  LogD (pH = 7.4) 2.4685373 
Log P 2.4685373  Molar Refractivity 47.6458 cm3
Polarizability 18.909842 Å3 Polar Surface Area 17.07 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Flash Point
108 °C expand Show data source
226.4 °F expand Show data source
Density
1.165 g/mL at 25 °C expand Show data source
Refractive Index
n20/D 1.5159 expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
3261 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
2 expand Show data source
Risk Statements
22-34-52/53 expand Show data source
Safety Statements
26-36/37/39-45-61 expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H302-H314 expand Show data source
GHS Precautionary statements
P280-P305 + P351 + P338-P310 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, 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 3261 8/PG 2 expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C10H13ClO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 678678 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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