AA52955
1214791-57-7 | 3-Bromo-2-fluorocinnamic acid
Manufacturer: A2B Chem
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CatalogNumber
AA52955
ChemicalName
3-Bromo-2-fluorocinnamic acid
CasNumber
1214791-57-7
MolecularFormula
C9H6BrFO2
MolecularWeight
245.0451
MdlNumber
MFCD13185369
Smiles
OC(=O)C=Cc1cccc(c1F)Br
Complexity
218
Covalently-bondedUnitCount
1
DefinedBondStereocenterCount
1
HeavyAtomCount
13
HydrogenBondAcceptorCount
3
HydrogenBondDonorCount
1
RotatableBondCount
2
Xlogp3
2.7
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CatalogNumber: AA52955
ChemicalName: 3-Bromo-2-fluorocinnamic acid
CasNumber: 1214791-57-7
MolecularFormula: C9H6BrFO2
MolecularWeight: 245.0451
MdlNumber: MFCD13185369
Smiles: OC(=O)C=Cc1cccc(c1F)Br
Complexity: 218
Covalently-bondedUnitCount: 1
DefinedBondStereocenterCount: 1
HeavyAtomCount: 13
HydrogenBondAcceptorCount: 3
HydrogenBondDonorCount: 1
RotatableBondCount: 2
Xlogp3: 2.7
CatalogNumber:
AA52955
ChemicalName:
3-Bromo-2-fluorocinnamic acid
CasNumber:
1214791-57-7
MolecularFormula:
C9H6BrFO2
MolecularWeight:
245.0451
MdlNumber:
MFCD13185369
Smiles:
OC(=O)C=Cc1cccc(c1F)Br
Complexity:
218
Covalently-bondedUnitCount:
1
DefinedBondStereocenterCount:
1
HeavyAtomCount:
13
HydrogenBondAcceptorCount:
3
HydrogenBondDonorCount:
1
RotatableBondCount:
2
Xlogp3:
2.7
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Smiles: O=C(N1CC2CNCC1CC2)OC(C)(C)C
Complexity: __
Covalently-bondedUnitCount: __
DefinedBondStereocenterCount: __
HeavyAtomCount: __
HydrogenBondAcceptorCount: __
HydrogenBondDonorCount: __
RotatableBondCount: __
Xlogp3: __
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Smiles:
O=C(N1CC2CNCC1CC2)OC(C)(C)C
Complexity:
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DefinedBondStereocenterCount:
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HeavyAtomCount:
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HydrogenBondAcceptorCount:
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HydrogenBondDonorCount:
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RotatableBondCount:
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Xlogp3:
__
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ChemicalName: __
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MolecularFormula: __
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Smiles: C=C[C@]12CCC(=O)N2[C@H](OC1O)C(C)(C)C
Complexity: __
Covalently-bondedUnitCount: __
DefinedBondStereocenterCount: __
HeavyAtomCount: __
HydrogenBondAcceptorCount: __
HydrogenBondDonorCount: __
RotatableBondCount: __
Xlogp3: __
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__
ChemicalName:
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CasNumber:
__
MolecularFormula:
__
MolecularWeight:
__
MdlNumber:
__
Smiles:
C=C[C@]12CCC(=O)N2[C@H](OC1O)C(C)(C)C
Complexity:
__
Covalently-bondedUnitCount:
__
DefinedBondStereocenterCount:
__
HeavyAtomCount:
__
HydrogenBondAcceptorCount:
__
HydrogenBondDonorCount:
__
RotatableBondCount:
__
Xlogp3:
__
CatalogNumber: __
ChemicalName: __
CasNumber: __
MolecularFormula: __
MolecularWeight: __
MdlNumber: __
Smiles: OC(=O)C=CC(=O)O.C=C[C@](c1ccccc1)(CO[C@@H](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C)N
Complexity: __
Covalently-bondedUnitCount: __
DefinedBondStereocenterCount: __
HeavyAtomCount: __
HydrogenBondAcceptorCount: __
HydrogenBondDonorCount: __
RotatableBondCount: __
Xlogp3: __
CatalogNumber:
__
ChemicalName:
__
CasNumber:
__
MolecularFormula:
__
MolecularWeight:
__
MdlNumber:
__
Smiles:
OC(=O)C=CC(=O)O.C=C[C@](c1ccccc1)(CO[C@@H](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C)N
Complexity:
__
Covalently-bondedUnitCount:
__
DefinedBondStereocenterCount:
__
HeavyAtomCount:
__
HydrogenBondAcceptorCount:
__
HydrogenBondDonorCount:
__
RotatableBondCount:
__
Xlogp3:
__