(-)-2-BETA-CARBOMETHOXY-3-BETA-(4-FLUOROPHENYL)TROPANE
- Iupac Name：barium(2+);oxozinc;sulfanylidenezinc;sulfate
- CAS No.: 1345-05-7
- Molecular Weight：412.23
- Modify Date.: 2022-07-22 15:07
1. Names and Identifiers
- 1.1 Name
- (-)-2-BETA-CARBOMETHOXY-3-BETA-(4-FLUOROPHENYL)TROPANE
- 1.2 Synonyms
(-)-2-BETA-CARBOMETHOXY-3-BETA-(4-FLUOROPHENYL)TROPANE (-)-2-BETA-CARBOMETHOXY-3-BETA-(FLUOROPHENYL)TROPANE (-)-Win 35,428 2-CFT 2β-Carbomethoxy-3β-(4′-fluorophenyl)tropane 8-AZABICYCLO[3.2.1]OCTANE-2-CARBOXYLIC ACID, 3-(4-FLUOROPHENYL)-8-METHYL-, METHYL ESTER, (1R, 2S, 3S, 5S) 8-Azabicyclo[3.2.1]octane-2-carboxylic acid, 3-(4-fluorophenyl)-8-methyl-, methyl ester, (1R,2S,3S,5S)- 8-Azabicyclo[3.2.1]octane-2-carboxylic acid, 3-(4-fluorophenyl)-8-methyl-, methyl ester, [1R-(exo,exo)]- BETA-CFT NAPHTHALENEDISULFONATE MONOHYDRATE CFT methyl (1R,2S,3S,5S)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate O 381 Win 35428 WIN35428 β-CFT
- 1.3 CAS No.
- 1345-05-7
- 1.4 CID
- 56846444
- 1.5 Molecular Formula
- C8H16ClN (isomer)
- 1.6 Inchi
- InChI=1S/Ba.H2O4S.O.S.2Zn/c;1-5(2,3)4;;;;/h;(H2,1,2,3,4);;;;/q+2;;;;;/p-2
- 1.7 InChkey
- YCEJLNKYYGDNTD-UHFFFAOYSA-L
- 1.8 Canonical Smiles
- [O-]S(=O)(=O)[O-].O=[Zn].S=[Zn].[Ba+2]
- 1.9 Isomers Smiles
- [O-]S(=O)(=O)[O-].O=[Zn].S=[Zn].[Ba+2]
2. Properties
- 3.1 Density
- g/cm3
- 3.1 Boiling point
- °Cat760mmHg
- 3.1 Flash Point
- °C
- 3.1 Precise Quality
- 409.68200
- 3.1 PSA
- 137.80000
- 3.1 logP
- 0.26720
- 3.1 Solubility
- H2O: soluble
- 3.2 Appearance
- white solid
- 3.3 Chemical Properties
- Colourless crystals (-)-2-BETA-CARBOMETHOXY-3-BETA-(4-FLUOROPHENYL)TROPANE Preparation Products And Raw materials Raw materials
- 3.4 Color/Form
- white
- 3.5 pKa
- 9.92±0.60(Predicted)
- 3.6 Water Solubility
- H2O: soluble
- 3.7 StorageTemp
- 2-8°C
3. Safety and Handling
- 4.1 Risk Statements
- S26-S36/37-S60-S61-S36/37/39
- 4.1 Safety Statements
- R41:Risk of serious damage to eyes. R43:May cause sensitization by skin contact. R50/53:Very Toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment . R36:Irritating to the eyes.
- 4.1 Packing Group
- II; III
- 4.1 Hazard Class
- 6.1
- 4.1 RIDADR
- UN 3082 9/PG 3
- 4.1 WGK Germany
- 3
- 4.1 RTECS
- HE2070000
- 4.1 Safety
- Hazard Codes:T+
Risk Statements:26/27/28-43-62
26/27/28:Very Toxic by inhalation, in contact with skin and if swallowed
43:May cause sensitization by skin contact
62:Possible risk of impaired fertility
Safety Statements:22-26-36/37/39-45
22:Do not breathe dust
26:In case of contact with eyes, rinse immediately with plenty
of water and seek medical advice
36/37/39:Wear suitable protective clothing, gloves and eye/face
protection
45:In case of accident or if you feel unwell, seek medical
advice immediately (show label where possible)
RIDADR:UN 1544 6.1/PG 1
WGK Germany:3
- 4.2 Specification
-
Colourless crystals
Safety Statements:22-26-36/37/39-45
22:Do not breathe dust
26:In case of contact with eyes, rinse immediately with plenty
of water and seek medical advice
36/37/39:Wear suitable protective clothing, gloves and eye/face
protection
45:In case of accident or if you feel unwell, seek medical
advice immediately (show label where possible)
4. MSDS
2.Hazard identification
2.1 Classification of the substance or mixture
Not classified.
2.2 GHS label elements, including precautionary statements
| Pictogram(s) | No symbol. |
| Signal word | No signal word. |
| Hazard statement(s) | none |
| Precautionary statement(s) | |
| Prevention | none |
| Response | none |
| Storage | none |
| Disposal | none |
2.3 Other hazards which do not result in classification
none
5. Computational chemical data
- Molecular Weight: 412.23g/mol
- Molecular Formula: C8H16ClN
- Compound Is Canonicalized: True
- XLogP3-AA: null
- Exact Mass: 411.67914
- Monoisotopic Mass: 409.68225
- Complexity: 66.2
- Rotatable Bond Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 6
- Topological Polar Surface Area: 138
- Heavy Atom Count: 10
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count: 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Isotope Atom Count: 0
- Covalently-Bonded Unit Count: 4
- CACTVS Substructure Key Fingerprint: AAADcQAAOABgAAACAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAADAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
7. Realated Product Infomation
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