Cas no 31357-31-0 (Benzenepropanoic acid, a,b-dibromo-, (aR,bS)-rel-)

Benzenepropanoic acid, a,b-dibromo-, (aR,bS)-rel- structure
31357-31-0 structure
Product Name:Benzenepropanoic acid, a,b-dibromo-, (aR,bS)-rel-
CAS No:31357-31-0
MF:C9H8Br2O2
MW:307.966621398926
CID:322262
PubChem ID:22705
Update Time:2025-04-19

Benzenepropanoic acid, a,b-dibromo-, (aR,bS)-rel- Chemical and Physical Properties

Names and Identifiers

    • Benzenepropanoic acid, a,b-dibromo-, (aR,bS)-rel-
    • 2,3-dibromo-3-phenylpropanoic acid
    • (2RS,3SR)-2,3-Dibrom-3-(4-hydroxy-3-methoxy-phenyl)-propionsaeure-methylester
    • (2RS,3SR)-2,3-dibromo-3-(4-hydroxy-3-methoxy-phenyl)-propionic acid methyl ester
    • (2RS,3SR)-2,3-dibromo-3-phenylpropanoic acid
    • (2RS,3SR)-2,3-dibromo-3-phenyl-propionic acid
    • AC1L59G8
    • AC1Q244K
    • AG-J-13788
    • anti-3-phenyl-2,3-dibromopropanoic acid
    • AR-1J4506
    • cinnamic acid dibromide
    • CTK4J9125
    • erythro-2,3-dibromo-3-phenylpropanoic acid
    • erythro-dl-2,
    • NSC4336
    • NSC 176177
    • erythro-2,3-Dibromo-3-phenylpropionic acid
    • a,ss-Dibromohydrocinnamic acid
    • alpha,beta-Dibromobenzenepropanoic acid
    • DTXSID10953396
    • NSC-10049
    • NS00045068
    • EINECS 228-516-3
    • D2647
    • EU-0033643
    • EN300-6504361
    • Benzenepropanoic acid, .alpha.,.beta.-dibromo-
    • SY050361
    • .alpha.,.beta.-Dibromohydrocinnamic acid
    • 2-09-00-00344 (Beilstein Handbook Reference)
    • 2,3-Dibromohydrocinnamic acid
    • SCHEMBL511309
    • A834044
    • Benzenepropanoic acid, alpha,beta-dibromo-
    • alpha,beta-Dibromohydrocinnamic acid
    • Benzenepropanoic acid,.beta.-dibromo-
    • NSC10049
    • alpha,beta-Dibromohydrocinnamic acid, >=99%
    • Hydrocinnamic acid,.beta.-dibromo-
    • 31357-31-0
    • Propionic acid, 2,3-dibromo-3-phenyl-
    • FXJWTHBNVZNQQP-UHFFFAOYSA-N
    • NSC-176177
    • FT-0609515
    • BRN 2050283
    • FS-3865
    • 2,3-Dibromo-3-phenylpropionic acid
    • 6286-30-2
    • NSC 10049
    • Hydrocinnamic acid, .alpha.,.beta.-dibromo-
    • AKOS001482347
    • 2,3-Dibromo-3-phenylpropionic acid (Erythro)
    • NSC176177
    • AI3-18459
    • MFCD00004208
    • HYDROCINNAMIC ACID, alpha,beta-DIBROMO-
    • alpha , beta -Dibromohydrocinnamic acid
    • 2,3-Dibromo-3-phenylpropanoicacid
    • AKOS016038176
    • Inchi： 1S/C9H8Br2O2/c10-7(8(11)9(12)13)6-4-2-1-3-5-6/h1-5,7-8H,(H,12,13)
    • InChI Key： FXJWTHBNVZNQQP-UHFFFAOYSA-N
    • SMILES： BrC(C(C(=O)O)Br)C1C=CC=CC=1

Computed Properties

  • Exact Mass: 305.88904
  • Monoisotopic Mass: 305.88910g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 2
  • Heavy Atom Count: 13
  • Rotatable Bond Count: 3
  • Complexity: 179
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 2
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 2.9
  • Topological Polar Surface Area: 37.3?2

Experimental Properties

  • Density: 1.914±0.06 g/cm3 (20 oC 760 Torr),
  • Melting Point: 205-206 oC
  • Solubility: Very slightly soluble (0.55 g/l) (25 o C),
  • PSA: 37.3
  • LogP: 2.97070

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