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Home> Hot Product Listed 1   > 1,1,3-Propanetricarboxylicacid, 3-amino-
501-52-0 structure

1,1,3-Propanetricarboxylicacid, 3-amino-

Iupac Name:3-phenylpropanoic acid
CAS No.:501-52-0
Molecular Weight:150.177
Molecular Formula:C13H13CLO (isomer)
Names and Identifiers
Synonyms

DL-g-Carboxyglutamic acid γ-Carboxyglutamate γ-Carboxyglutamic acid

Inchi
InChI=1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)
InChkey
XMIIGOLPHOKFCH-UHFFFAOYSA-N
Canonical Smiles
C1=CC=C(C=C1)CCC(=O)O
Properties
Appearance
Crystalline
Density
1.273
Melting Point
47-50℃
Boiling Point
629.8°C at 760 mmHg
Refractive Index
1.5063 (51 C)
Flash Point
217.6°C
HS Code
29163900
Storage temp
2-8°C
Safety and Handling
Risk Statements
R36/37/38
Safety Statements
S26;S37/39
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 0_10 view >
Registered companies:
Registrant / Supplier details Latest dossier received
Sustainability Support Services (Europe) AB 2017
more >
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

Computational chemical data
  • Molecular Weight:150.177g/mol
  • Molecular Formula:C13H13CLO
  • Compound Is Canonicalized:True
  • XLogP3-AA:1.8
  • Exact Mass:150.068
  • Monoisotopic Mass:150.068
  • Complexity:126
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:37.3A^2
  • Heavy Atom Count:11
  • 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: AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADACAmAAwCIAAAgCI AiDSCAACAAAgAAAIiAEAAIgIIDKAERCAYAAkgAAIiAeIyKCOAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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