ContaminantDB: 1-(7-bromo-9,9-difluoro-9H-fluoren-2-yl)-2-chloroethanone

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-06-03 10:48:06 UTC

Update Date

2026-03-27 01:34:04 UTC

Accession Number

CHEM043300

Identification

Common Name

1-(7-bromo-9,9-difluoro-9H-fluoren-2-yl)-2-chloroethanone

Class

Small Molecule

Description

Not Available

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₅H₈BrClF₂O

Average Molecular Mass

357.580 g/mol

Monoisotopic Mass

355.942 g/mol

CAS Registry Number

1378387-81-5

IUPAC Name

1-(7-bromo-9,9-difluoro-9H-fluoren-2-yl)-2-chloroethan-1-one

Traditional Name

1-(7-bromo-9,9-difluorofluoren-2-yl)-2-chloroethanone

SMILES

FC1(F)C2=C(C=CC(Br)=C2)C2=C1C=C(C=C2)C(=O)CCl

InChI Identifier

InChI=1S/C15H8BrClF2O/c16-9-2-4-11-10-3-1-8(14(20)7-17)5-12(10)15(18,19)13(11)6-9/h1-6H,7H2

InChI Key

KHQZXVZXRCFXSC-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as fluorenes. Fluorenes are compounds containing a fluorene moiety, which consists of two benzene rings connected through either a cyclopentane, cyclopentene, or cyclopenta-1,3-diene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Fluorenes

Sub Class

Not Available

Direct Parent

Fluorenes

Alternative Parents

Substituents

Fluorene
Aryl alkyl ketone
Aryl ketone
Aryl bromide
Aryl halide
Alpha-haloketone
Alpha-chloroketone
Ketone
Alkyl chloride
Organofluoride
Organochloride
Organobromide
Organohalogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alkyl halide
Alkyl fluoride
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.0017 g/L	ALOGPS
logP	4.42	ALOGPS
logP	4.86	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	15.26	ChemAxon
pKa (Strongest Basic)	-7.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	77.72 m³·mol⁻¹	ChemAxon
Polarizability	29.93 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0009000000-f5b7037cbadb88007069	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0009000000-78f438a45cb776c354d5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ue9-2089000000-3b2301503902c5d54496	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0009000000-5d01e6ad02912c1a575d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-1029000000-604025464a2a7e272889	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-0091000000-194e53a30612687ad187	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

59611258

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

1-(7-bromo-9,9-difluoro-9H-fluoren-2-yl)-2-chloroethanone (CHEM043300)

Structure for CHEM043300: 1-(7-bromo-9,9-difluoro-9H-fluoren-2-yl)-2-chloroethanone