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(-)-2-BETA-CARBOMETHOXY-3-BETA-(4-FLUOROPHENYL)TROPANE structure
(-)-2-BETA-CARBOMETHOXY-3-BETA-(4-FLUOROPHENYL)TROPANE structure

(-)-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