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4-chloro(1,2,3,4,5,6-13C6)benzoic acid
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ChemBase ID:
135550
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Molecular Formular:
C7H5ClO2
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Molecular Mass:
162.52232903
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Monoisotopic Mass:
162.01793611
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SMILES and InChIs
SMILES:
[13cH]1[13cH][13c]([13cH][13cH][13c]1C(=O)O)Cl
Canonical SMILES:
OC(=O)[13c]1[13cH][13cH][13c]([13cH][13cH]1)Cl
InChI:
InChI=1S/C7H5ClO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)/i1+1,2+1,3+1,4+1,5+1,6+1
InChIKey:
XRHGYUZYPHTUJZ-IDEBNGHGSA-N
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Cite this record
CBID:135550 http://www.chembase.cn/molecule-135550.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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4-chloro(1,2,3,4,5,6-13C6)benzoic acid
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IUPAC Traditional name
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4-chloro(1,2,3,4,5,6-13C6)benzoic acid
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Synonyms
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4-Chlorobenzoic acid-(phenyl-13C6)
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4-氯苯甲酸-苯基-13C6
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CAS Number
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MDL Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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4.0682473
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H Acceptors
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2
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H Donor
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1
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LogD (pH = 5.5)
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0.79079455
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LogD (pH = 7.4)
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-0.8837535
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Log P
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2.2348733
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Molar Refractivity
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38.119 cm3
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Polarizability
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14.578023 Å3
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Polar Surface Area
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37.3 Å2
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Rotatable Bonds
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1
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Lipinski's Rule of Five
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true
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DETAILS
DETAILS
Sigma Aldrich
Sigma Aldrich -
665215
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Packaging This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service. |
PATENTS
PATENTS
PubChem Patent
Google Patent