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Home> Hot Product Listed 1   > (1R,5S)-8-Methyl-8-azabicyclo[3.2.1]octan-3α-yl=3-phenylpropionate
99-96-7 structure

(1R,5S)-8-Methyl-8-azabicyclo[3.2.1]octan-3α-yl=3-phenylpropionate

Iupac Name:4-hydroxybenzoic acid
CAS No.:99-96-7
Molecular Weight:138.122
Molecular Formula:C5H11N3S (isomer)
Names and Identifiers
Synonyms

3-Phenylpropionic acid (1R,5S)-tropan-3α-yl ester

Inchi
InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)
InChkey
FJKROLUGYXJWQN-UHFFFAOYSA-N
Canonical Smiles
C1=CC(=CC=C1C(=O)O)O
Properties
Density
1.06
Melting Point
214-217℃
Refractive Index
1.53
Flash Point
123.5°C
HS Code
29182930
Safety and Handling
Risk Statements
R36/37/38
Safety Statements
S26;S37/39
PackingGroup
Z01
Transport
25kgs
Reach Info
This substance has been officially registered by enterprises.
ECHA (EU chemicals Management Agency) published the completed registration file as follows:
Completed registration file:
Registered as ubmitted Total tonnage band  
FULL JOINT 1000_10000 view >
INTERMEDIATE JOINT INTERMEDIATE_USE_ONLY view >
Registered companies:
Registrant / Supplier details Latest dossier received
Celanese Europe BV 2015
LCP Leuna Carboxylation Plant GmbH 2015
SCAS Europe S.A./N.V. 2015
more >
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Serious eye damage, Category 1

Specific target organ toxicity \u2013 single exposure, Category 3

Specific target organ toxicity \u2013 single exposure, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H318 Causes serious eye damage

H335 May cause respiratory irritation

H335 May cause respiratory irritation

Precautionary statement(s)
Prevention

P280 Wear protective gloves/protective clothing/eye protection/face protection.

P261 Avoid breathing dust/fume/gas/mist/vapours/spray.

P271 Use only outdoors or in a well-ventilated area.

Response

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

P310 Immediately call a POISON CENTER/doctor/\u2026

P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing.

P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.

Storage

P403+P233 Store in a well-ventilated place. Keep container tightly closed.

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:138.122g/mol
  • Molecular Formula:C5H11N3S
  • Compound Is Canonicalized:True
  • XLogP3-AA:1.6
  • Exact Mass:138.032
  • Monoisotopic Mass:138.032
  • Complexity:125
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:57.5A^2
  • 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:1
  • CACTVS Substructure Key Fingerprint: AAADcYBgMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASAmAAwDoAAAgCI AiDSCAACAAAkIAAIiAEGCMgIJjKCFRKAcQAkwBEImYeI7CTOIAAAAAAAAABAAAAAAAAAAAAAAAAA AA==
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