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115822-58-7 molecular structure
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3,4-dihydro-2H-1-benzopyran-3-carbonyl chloride

ChemBase ID: 101143
Molecular Formular: C10H9ClO2
Molecular Mass: 196.63026
Monoisotopic Mass: 196.02910721
SMILES and InChIs

SMILES:
C1(C(=O)Cl)Cc2c(OC1)cccc2
Canonical SMILES:
ClC(=O)C1COc2c(C1)cccc2
InChI:
InChI=1S/C10H9ClO2/c11-10(12)8-5-7-3-1-2-4-9(7)13-6-8/h1-4,8H,5-6H2
InChIKey:
ISYMIZHFYTWMAQ-UHFFFAOYSA-N

Cite this record

CBID:101143 http://www.chembase.cn/molecule-101143.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,4-dihydro-2H-1-benzopyran-3-carbonyl chloride
IUPAC Traditional name
3,4-dihydro-2H-1-benzopyran-3-carbonyl chloride
Synonyms
Chroman-3-carbonyl chloride
CAS Number
115822-58-7
MDL Number
MFCD05664406
PubChem SID
162087618
PubChem CID
2795459

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Maybridge
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Data Source Data ID
PubChem 2795459 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.54665  H Acceptors
H Donor LogD (pH = 5.5) 2.2120132 
LogD (pH = 7.4) 2.2120132  Log P 2.2120132 
Molar Refractivity 50.3762 cm3 Polarizability 19.591152 Å3
Polar Surface Area 26.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
90% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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