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844891-07-2 molecular structure
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biphenylene-1-carbonyl chloride

ChemBase ID: 101159
Molecular Formular: C13H7ClO
Molecular Mass: 214.64708
Monoisotopic Mass: 214.01854252
SMILES and InChIs

SMILES:
c12c(c3c1cccc3)cccc2C(=O)Cl
Canonical SMILES:
ClC(=O)c1cccc2c1c1ccccc21
InChI:
InChI=1S/C13H7ClO/c14-13(15)11-7-3-6-10-8-4-1-2-5-9(8)12(10)11/h1-7H
InChIKey:
NLSBARINANPMGB-UHFFFAOYSA-N

Cite this record

CBID:101159 http://www.chembase.cn/molecule-101159.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
biphenylene-1-carbonyl chloride
IUPAC Traditional name
biphenylene-1-carbonyl chloride
Synonyms
1-biphenylenecarbonyl chloride
CAS Number
844891-07-2
MDL Number
MFCD06658973
PubChem SID
162087496
PubChem CID
2795478

DATA SOURCES

DATA SOURCES

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Maybridge
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Data Source Data ID
PubChem 2795478 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.4853632  LogD (pH = 7.4) 3.4853632 
Log P 3.4853632  Molar Refractivity 61.3871 cm3
Polarizability 25.729952 Å3 Polar Surface Area 17.07 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
TECH expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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