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Home> Encyclopedia >   /  Pharmaceutical Intermediates  /  Organic Intermediate  /  Organic Intermediates  /  Pharmaceuticals and Biochemicals  /  Vitamins, Amino Acids and Coenzymes
ARABINOIC ACID structure
ARABINOIC ACID structure

ARABINOIC ACID

Iupac Name:2-bromo-1-cyclopropyl-2-(2-fluorophenyl)ethanone
CAS No.:204205-33-4
Molecular Weight:257.102
1. Names and Identifiers
1.1 Name
ARABINOIC ACID
1.2 Synonyms

(2R,4R)-2,3,4-Trihydroxyglutaric acid (2R,4R)-2,3,4-Trihydroxypentanedioic acid ARABINOICACID=ARABONSRE Arabinonic acid Arabonic acid D-Arabinoic Acid D-Arabonic acid

1.3 CAS No.
204205-33-4
1.4 CID
23435871
1.5 Molecular Formula
C18H17NO3 (isomer)
1.6 Inchi
InChI=1S/C11H10BrFO/c12-10(11(14)7-5-6-7)8-3-1-2-4-9(8)13/h1-4,7,10H,5-6H2
1.7 InChkey
LMCZCCDXOZGIND-UHFFFAOYSA-N
1.8 Canonical Smiles
C1CC1C(=O)C(C2=CC=CC=C2F)Br
1.9 Isomers Smiles
C1CC1C(=O)C(C2=CC=CC=C2F)Br
2. Properties
3.1 Density
1.543
3.2 Boiling Point
294.8°C at 760 mmHg
3.3 Vapour
0.002mmHg at 25°C
3.4 Refractive Index
1.592
3.5 Flash Point
310.1°C
3. Safety and Handling
4.1 Specification

 Arabinoic acid (CAS NO.13752-83-5), its Synonyms are (2S,3R,4R)-2,3,4,5-Tetrahydroxypentanoic acid ; (2S,3R,4R)-2,3,4,5-Tetrahydroxypentansaure ; Acide (2S,3R,4R)-2,3,4,5-tétrahydroxypentanoique ; Arabinonic acid, D- .

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

5. Computational chemical data
  • Molecular Weight:257.102g/mol
  • Molecular Formula:C18H17NO3
  • Compound Is Canonicalized:True
  • XLogP3-AA:3
  • Exact Mass:255.98991
  • Monoisotopic Mass:255.98991
  • Complexity:227
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:17.1
  • Heavy Atom Count:14
  • 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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