CAS 398-63-0|6-Fluoro-2H-1,4-benzoxazin-3(4H)-one|6-fluoro-2,4-dihydro-1,4-benzoxazin-3-one|6-fluoro-3,4-dihydro-2H-1,4-benzoxazin-3-one|6-Fluoro-2H-1,4-benzoxazin-3(4H)-one|6-氟-2H-1,4-苯并嗪-3(4H)-...

Molecular Formula

C₈H₆FNO₂

Molecular Mass

167.1371432

Exact Mass

167.03825666

InChI

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

InChIKey

ZKNRUFWEZPGGQP-UHFFFAOYSA-N

Canonic Smiles

Fc1cc2NC(=O)COc2cc1

Isomeric Smiles

N1c2cc(ccc2OCC1=O)F

JChem

Acid pKa

11.358219

H Acceptors

H Donor

LogD (pH = 5.5)

0.8973153

LogD (pH = 7.4)

0.89727044

Log P

0.89731586

Molar Refractivity

41.0415

Polarizability

14.9259

Polar Surface Area

38.33

Rotatable Bonds

Lipinski's Rule of Five

true

Academic Data

PubChem

302897

Synonyms

6-Fluoro-2H-1,4-benzoxazin-3(4H)-one6-Fluoro-2H-1,4-benzoxazin-3(4H)-one6-氟-2H-1,4-苯并嗪-3(4H)-酮6-fluoro-3,4-dihydro-2H-1,4-benzoxazin-3-one

IUPAC Traditional name

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

IUPAC name

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

MDL Number

MFCD03424565

PubChem SID

24879669162083885

Safety Information

Storage Warning

Irritant

GHS Hazard statements

H315-H319-H335

MSDS Link

Download link

GHS Signal Word

Warning

36/37/38

P261-P305+P351+P338

Irritant (Xi)

26-36

dust mask type N95 (US), Eyeshields, Gloves

Acute toxicity (oral, dermal, inhalation), category 4

Skin irritation, category 2

Eye irritation, category 2

Skin sensitisation, category 1

Specific Target Organ Toxicity – Single exposure, category 3

Physical Property

207-211 °C(lit.)

204 - 206°C

1.213

Product Information

97%

95%

98%

C8H6FNO2

No Data Available

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No Data Available

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Sigma Aldrich

557412

Packaging
1, 5 g in glass bottle

No Data Available

Click here to submit data

Academic Data

PubChem

302897

Synonyms

6-Fluoro-2H-1,4-benzoxazin-3(4H)-one6-Fluoro-2H-1,4-benzoxazin-3(4H)-one6-氟-2H-1,4-苯并嗪-3(4H)-酮6-fluoro-3,4-dihydro-2H-1,4-benzoxazin-3-one

IUPAC Traditional name

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

IUPAC name

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

MDL Number

MFCD03424565

PubChem SID

24879669162083885

Sigma Aldrich

557412

Packaging
1, 5 g in glass bottle

No Data Available

Click here to submit data

Safety Information

Storage Warning

Irritant

GHS Hazard statements

H315-H319-H335

MSDS Link

Download link

GHS Signal Word

Warning

36/37/38

P261-P305+P351+P338

Irritant (Xi)

26-36

dust mask type N95 (US), Eyeshields, Gloves

Acute toxicity (oral, dermal, inhalation), category 4

Skin irritation, category 2

Eye irritation, category 2

Skin sensitisation, category 1

Specific Target Organ Toxicity – Single exposure, category 3

Physical Property

207-211 °C(lit.)

204 - 206°C

1.213

Product Information

97%

95%

98%

C8H6FNO2

Molecule

ID:97274