CAS 103361-99-5|7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-3-one|7-Fluoro-2H-1,4-benzoxazin-3(4H)-one|7-fluoro-2,4-dihydro-1,4-benzoxazin-3-one|7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-3-one|7-Fluoro-2H-b...

General Information

Structure

Molecular Formula

C₈H₆FNO₂

Molecular Mass

167.1371432

Exact Mass

167.03825666

Charge

InChI

InChI=1S/C8H6FNO2/c9-5-1-2-6-7(3-5)12-4-8(11)10-6/h1-3H,4H2,(H,10,11)

InChIKey

TXRXHEOGQVPEBT-UHFFFAOYSA-N

Canonic Smiles

O=C1COc2c(N1)ccc(c2)F

Isomeric Smiles

N1c2c(OCC1=O)cc(cc2)F

Calculated Properties

JChem

Acid pKa

11.740932

H Acceptors

H Donor

LogD (pH = 5.5)

0.8973156

LogD (pH = 7.4)

0.8972971

Log P

0.89731586

Molar Refractivity

41.0415

Polarizability

14.925783

Polar Surface Area

38.33

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Synonyms

7-Fluoro-2H-1,4-benzoxazin-3(4H)-one7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-3-one7-Fluoro-2H-benzo[b][1,4]oxazin-3(4H)-one

IUPAC name

7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-3-one

IUPAC Traditional name

7-fluoro-2,4-dihydro-1,4-benzoxazin-3-one

Names and Identifiers

Registration numbers

MDL Number

PubChem SID

PubChem CID

CAS Number

Registration numbers

Properties

Safety Information

MSDS Link

Download link

TSCA Listed

false

Storage Warning

IRRITANT

Product Information

Purity

>95%

95%

95+%

98%

Physical Property

203-205°C

203 - 205 °C

206 - 208°C

1.213

Properties

Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

暂无数据

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References

PubChem Literature

No Data Available

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References

Bioactivity

PubChem BioAssay

Bioactivity

Names and Identifiers

Synonyms

7-Fluoro-2H-1,4-benzoxazin-3(4H)-one7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-3-one7-Fluoro-2H-benzo[b][1,4]oxazin-3(4H)-one

IUPAC name

7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-3-one

IUPAC Traditional name

7-fluoro-2,4-dihydro-1,4-benzoxazin-3-one

Registration numbers

MDL Number

PubChem SID

PubChem CID

CAS Number

References

PubChem Literature

No Data Available

Click here to submit data

Bioactivity

PubChem BioAssay

Properties

Safety Information

MSDS Link

Download link

TSCA Listed

false

Storage Warning

IRRITANT

Product Information

Purity

>95%

95%

95+%

98%

Physical Property

203-205°C

203 - 205 °C

206 - 208°C

1.213

Molecule

ID:42915