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207742-84-5 molecular structure
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(1S,4S)-1,7,7-trimethyl-3-(trifluoroacetyl)bicyclo[2.2.1]heptan-2-one

ChemBase ID: 147721
Molecular Formular: C12H15F3O2
Molecular Mass: 248.2415096
Monoisotopic Mass: 248.10241438
SMILES and InChIs

SMILES:
C[C@]12CC[C@H](C1(C)C)C(C2=O)C(=O)C(F)(F)F
Canonical SMILES:
O=C(C(F)(F)F)C1C(=O)[C@@]2(C([C@H]1CC2)(C)C)C
InChI:
InChI=1S/C12H15F3O2/c1-10(2)6-4-5-11(10,3)8(16)7(6)9(17)12(13,14)15/h6-7H,4-5H2,1-3H3/t6-,7?,11+/m0/s1
InChIKey:
ISLOIHOAZDSEAJ-NSMOOJLNSA-N

Cite this record

CBID:147721 http://www.chembase.cn/molecule-147721.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,4S)-1,7,7-trimethyl-3-(trifluoroacetyl)bicyclo[2.2.1]heptan-2-one
IUPAC Traditional name
(1S,4S)-1,7,7-trimethyl-3-(trifluoroacetyl)bicyclo[2.2.1]heptan-2-one
Synonyms
3-(Trifluoroacetyl)-L-camphor
(-)-3-(Trifluoroacetyl)camphor
3-(三氟乙酰基)-L-樟脑
(-)-3-(三氟乙酰基)樟脑
CAS Number
207742-84-5
EC Number
257-429-3
MDL Number
MFCD00064152
PubChem SID
162241905
24857978
PubChem CID
16211893

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
298344 external link Add to cart Please log in.
Data Source Data ID
PubChem 16211893 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.2619905  H Acceptors
H Donor LogD (pH = 5.5) 3.6809235 
LogD (pH = 7.4) 2.6261687  Log P 3.7496185 
Molar Refractivity 55.345 cm3 Polarizability 20.94475 Å3
Polar Surface Area 34.14 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Flash Point
179.6 °F expand Show data source
82 °C expand Show data source
Density
1.172 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.451(lit.) expand Show data source
Optical Rotation
[α]19/D -148.0°, c = 2.5 in methylene chloride expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
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
26-36/37/39 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
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Purity
98% expand Show data source
Empirical Formula (Hill Notation)
C12H15F3O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 298344 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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