Home > Compound List > Compound details
67029-84-9 molecular structure
click picture or here to close

6-chloro-7-methyl-4H-chromen-4-one

ChemBase ID: 139022
Molecular Formular: C10H7ClO2
Molecular Mass: 194.61438
Monoisotopic Mass: 194.01345714
SMILES and InChIs

SMILES:
Cc1cc2c(cc1Cl)c(=O)cco2
Canonical SMILES:
Clc1cc2c(=O)ccoc2cc1C
InChI:
InChI=1S/C10H7ClO2/c1-6-4-10-7(5-8(6)11)9(12)2-3-13-10/h2-5H,1H3
InChIKey:
UQXYHMICNLSDMN-UHFFFAOYSA-N

Cite this record

CBID:139022 http://www.chembase.cn/molecule-139022.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-chloro-7-methyl-4H-chromen-4-one
IUPAC Traditional name
6-chloro-7-methylchromen-4-one
Synonyms
6-Chloro-7-methylchromone
6-氯-7-甲基色酮
CAS Number
67029-84-9
MDL Number
MFCD00239401
PubChem SID
162233273
PubChem CID
688707

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 688707 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.507208  H Acceptors
H Donor LogD (pH = 5.5) 2.7869465 
LogD (pH = 7.4) 2.7869465  Log P 2.7869465 
Molar Refractivity 51.1341 cm3 Polarizability 19.254461 Å3
Polar Surface Area 26.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
169-172°C expand Show data source
171-173 °C (dec.)(lit.) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
98% expand Show data source
99% expand Show data source
Empirical Formula (Hill Notation)
C10H7ClO2 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle