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Home> Hot Product Listed T   > threo-(+/-)-β-phenylserine
64-86-8 structure

threo-(+/-)-β-phenylserine

CAS No.:64-86-8
Molecular Weight:399.437
Molecular Formula:C29H24F5NO6 (isomer)
Names and Identifiers
Synonyms

Inchi
InChI=1/C22H25NO6/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24)/t16-/m0/s1
Canonical Smiles
CC(=O)NC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC
Isomers Smiles
CC(=O)N[C@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC
Properties
Melting Point
150-160℃
Refractive Index
1.584
Alpha
-250 o (C=1, ALCOHOL)
Safety and Handling
Risk Statements
R26/28
Safety Statements
S13;S45
HazardClass
6.1
PackingGroup
I
Transport
UN 1544
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  
INTERMEDIATE INDIVIDUAL INTERMEDIATE_USE_ONLY view >
Registered companies:
Registrant / Supplier details Latest dossier received
Indena S.p.A. 2010
more >
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 2

Germ cell mutagenicity, Category 1B

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H300 Fatal if swallowed

H340 May cause genetic defects

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

P201 Obtain special instructions before use.

P202 Do not handle until all safety precautions have been read and understood.

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

Response

P301+P310 IF SWALLOWED: Immediately call a POISON CENTER/doctor/\u2026

P321 Specific treatment (see ... on this label).

P330 Rinse mouth.

P308+P313 IF exposed or concerned: Get medical advice/ attention.

Storage

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:399.437g/mol
  • Molecular Formula:C29H24F5NO6
  • XLogP3-AA:1
  • Exact Mass:399.168188
  • Monoisotopic Mass:399.168188
  • Complexity:740
  • Rotatable Bond Count:5
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:6
  • Topological Polar Surface Area:83.1
  • Heavy Atom Count:29
  • Defined Atom Stereocenter Count:1
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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  • Fax:86-571-85829153
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