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TRANS-4-FLUOROPYRROLIDINE-2-CARBOXYLIC ACID HCL structure
TRANS-4-FLUOROPYRROLIDINE-2-CARBOXYLIC ACID HCL structure

TRANS-4-FLUOROPYRROLIDINE-2-CARBOXYLIC ACID HCL

Iupac Name:1-(9H-carbazol-4-yloxy)-3-[2-(2-methoxyphenoxy)ethylamino]propan-2-ol
CAS No.:72956-09-3
Molecular Weight:406.48
1. Names and Identifiers
1.1 Name
TRANS-4-FLUOROPYRROLIDINE-2-CARBOXYLIC ACID HCL
1.2 Synonyms

D-Proline, 4-fluoro-, hydrochloride (1:1), (4S)-rel-

1.3 CAS No.
72956-09-3
1.4 CID
2585
1.5 Molecular Formula
C10H7BrO2S (isomer)
1.6 Inchi
InChI=1S/C24H26N2O4/c1-28-21-10-4-5-11-22(21)29-14-13-25-15-17(27)16-30-23-12-6-9-20-24(23)18-7-2-3-8-19(18)26-20/h2-12,17,25-27H,13-16H2,1H3
1.7 InChkey
OGHNVEJMJSYVRP-UHFFFAOYSA-N
1.8 Canonical Smiles
COC1=CC=CC=C1OCCNCC(COC2=CC=CC3=C2C4=CC=CC=C4N3)O
1.9 Isomers Smiles
COC1=CC=CC=C1OCCNCC(COC2=CC=CC3=C2C4=CC=CC=C4N3)O
2. Properties
3.1 Density
1.331±0.06 g/cm3(Predicted)
3.1 Melting point
113-117℃
3.1 Refractive index
1.657
3.1 Vapour pressure
5.9X10-14 mm Hg at 25 °C (est)
3.1 Precise Quality
406.18900
3.1 PSA
75.74000
3.1 logP
4.12890
3. Safety and Handling
4.1 Symbol
GHS09
4.1 Risk Statements
51/53-36/37/38-20/21/22
4.1 Safety Statements
61-36-26
4.1 Packing Group
III
4.1 Hazard Class
IRRITANT
4.1 Hazard Declaration
H411
4.1 RIDADR
UN 3077 9/PG 3
4.1 Caution Statement
P273
4.1 WGK Germany
3
4.1 RTECS
UA8670000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

No signal word.

Hazard statement(s)

H411 Toxic to aquatic life with long lasting effects

Precautionary statement(s)
Prevention

P273 Avoid release to the environment.

Response

P391 Collect spillage.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight:406.48g/mol
  • Molecular Formula:C10H7BrO2S
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:406.18925731
  • Monoisotopic Mass:406.18925731
  • Complexity:508
  • Rotatable Bond Count:10
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:75.7
  • Heavy Atom Count:30
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:1
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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