AC42752
7498-54-6 | 3-tert-Butylbenzoic acid
Manufacturer: A2B Chem
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CatalogNumber
AC42752
ChemicalName
3-tert-Butylbenzoic acid
CasNumber
7498-54-6
MolecularFormula
C11H14O2
MolecularWeight
178.22766
MdlNumber
MFCD01463861
Smiles
OC(=O)c1cccc(c1)C(C)(C)C
NscNumber
407552
Complexity
191
Covalently-bondedUnitCount
1
HeavyAtomCount
13
HydrogenBondAcceptorCount
2
HydrogenBondDonorCount
1
RotatableBondCount
2
Xlogp3
3.7
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CatalogNumber: AC42752
ChemicalName: 3-tert-Butylbenzoic acid
CasNumber: 7498-54-6
MolecularFormula: C11H14O2
MolecularWeight: 178.22766
MdlNumber: MFCD01463861
Smiles: OC(=O)c1cccc(c1)C(C)(C)C
NscNumber: 407552
Complexity: 191
Covalently-bondedUnitCount: 1
HeavyAtomCount: 13
HydrogenBondAcceptorCount: 2
HydrogenBondDonorCount: 1
RotatableBondCount: 2
Xlogp3: 3.7
CatalogNumber:
AC42752
ChemicalName:
3-tert-Butylbenzoic acid
CasNumber:
7498-54-6
MolecularFormula:
C11H14O2
MolecularWeight:
178.22766
MdlNumber:
MFCD01463861
Smiles:
OC(=O)c1cccc(c1)C(C)(C)C
NscNumber:
407552
Complexity:
191
Covalently-bondedUnitCount:
1
HeavyAtomCount:
13
HydrogenBondAcceptorCount:
2
HydrogenBondDonorCount:
1
RotatableBondCount:
2
Xlogp3:
3.7
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Smiles: [O-][N+](=O)c1c(C)c(C(=O)C)c(c(c1C)[N+](=O)[O-])C
NscNumber: __
Complexity: __
Covalently-bondedUnitCount: __
HeavyAtomCount: __
HydrogenBondAcceptorCount: __
HydrogenBondDonorCount: __
RotatableBondCount: __
Xlogp3: __
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Smiles:
[O-][N+](=O)c1c(C)c(C(=O)C)c(c(c1C)[N+](=O)[O-])C
NscNumber:
__
Complexity:
__
Covalently-bondedUnitCount:
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RotatableBondCount:
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MolecularFormula: __
MolecularWeight: __
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Smiles: [O-]P(OC(C)(C)C)OC(C)(C)C
NscNumber: __
Complexity: __
Covalently-bondedUnitCount: __
HeavyAtomCount: __
HydrogenBondAcceptorCount: __
HydrogenBondDonorCount: __
RotatableBondCount: __
Xlogp3: __
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__
ChemicalName:
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CasNumber:
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MolecularFormula:
__
MolecularWeight:
__
MdlNumber:
__
Smiles:
[O-]P(OC(C)(C)C)OC(C)(C)C
NscNumber:
__
Complexity:
__
Covalently-bondedUnitCount:
__
HeavyAtomCount:
__
HydrogenBondAcceptorCount:
__
HydrogenBondDonorCount:
__
RotatableBondCount:
__
Xlogp3:
__
CatalogNumber: __
ChemicalName: __
CasNumber: __
MolecularFormula: __
MolecularWeight: __
MdlNumber: __
Smiles: CN(OP(=O)(c1ccccc1)c1ccccc1)C
NscNumber: __
Complexity: __
Covalently-bondedUnitCount: __
HeavyAtomCount: __
HydrogenBondAcceptorCount: __
HydrogenBondDonorCount: __
RotatableBondCount: __
Xlogp3: __
CatalogNumber:
__
ChemicalName:
__
CasNumber:
__
MolecularFormula:
__
MolecularWeight:
__
MdlNumber:
__
Smiles:
CN(OP(=O)(c1ccccc1)c1ccccc1)C
NscNumber:
__
Complexity:
__
Covalently-bondedUnitCount:
__
HeavyAtomCount:
__
HydrogenBondAcceptorCount:
__
HydrogenBondDonorCount:
__
RotatableBondCount:
__
Xlogp3:
__