CAS 22776-09-6|(3,4-Dihydro-2H-1,5-benzodioxepin-7-yl)ethan-1-one|1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethan-1-one|1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanone|1-(3,4-dihydro-2H-benzo[b][1,...

Molecular Formula

C₁₁H₁₂O₃

Molecular Mass

192.21118

Exact Mass

192.07864424

InChI

InChI=1S/C11H12O3/c1-8(12)9-3-4-10-11(7-9)14-6-2-5-13-10/h3-4,7H,2,5-6H2,1H3

InChIKey

VGRSZNPWUZDPCH-UHFFFAOYSA-N

Canonic Smiles

CC(=O)c1ccc2c(c1)OCCCO2

Isomeric Smiles

O1c2c(ccc(c2)C(=O)C)OCCC1

JChem

Acid pKa

16.140882

H Acceptors

H Donor

LogD (pH = 5.5)

1.1039855

LogD (pH = 7.4)

1.1039855

Log P

1.1039855

Molar Refractivity

52.2836

Polarizability

20.217943

Polar Surface Area

35.53

Rotatable Bonds

Lipinski's Rule of Five

true

Academic Data

PubChem

2775272

IUPAC Traditional name

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanone

IUPAC name

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethan-1-one

Synonyms

(3,4-Dihydro-2H-1,5-benzodioxepin-7-yl)ethan-1-one1-(3,4-dihydro-2H-benzo[b][1,4]dioxepin-7-yl)ethanone7-Acetyl-3,4-dihydro-1,5-benzodioxepin3,4-(Trimethylenedioxy)acetophenone7-乙酰基-3,4-二氢-1,5-苯并二噁庚

MDL Number

MFCD00114700

CAS Number

22776-09-6

PubChem SID

162044399

Physical Property

Boiling Point

120°C/0.5mm

Safety Information

Storage Warning

Irritant

Risk Statements

36/38

GHS Pictograms

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

否

H315-H319

26-37

Irritant (Xi)

P280-P305+P351+P338-P302+P352-P321-P362-P332+P313

Product Information

96%

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Academic Data

PubChem

2775272

IUPAC Traditional name

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanone

IUPAC name

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethan-1-one

Synonyms

MDL Number

MFCD00114700

CAS Number

22776-09-6

PubChem SID

162044399

No Data Available

Click here to submit data

Physical Property

Boiling Point

120°C/0.5mm

Safety Information

Storage Warning

Irritant

Risk Statements

36/38

GHS Pictograms

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

否

H315-H319

26-37

Irritant (Xi)

P280-P305+P351+P338-P302+P352-P321-P362-P332+P313

Product Information

96%

Molecule

ID:79636