CAS 147644-11-9|7-bromo-3,4-dihydro-2H-1,5-benzodioxepine|7-Bromo-3,4-dihydro-2H-1,5-benzodioxepine|7-bromo-3,4-dihydro-2H-1,5-benzodioxepine|4-Bromo-1,2-trimethylenedioxybenzene|7-Bromo-3,4-dihydro...

Molecular Formula

C₉H₉BrO₂

Molecular Mass

229.07056

Exact Mass

227.97859153

InChI

InChI=1S/C9H9BrO2/c10-7-2-3-8-9(6-7)12-5-1-4-11-8/h2-3,6H,1,4-5H2

InChIKey

AZCHNKNSOZJHSH-UHFFFAOYSA-N

Canonic Smiles

Brc1ccc2c(c1)OCCCO2

Isomeric Smiles

O1c2cc(ccc2OCCC1)Br

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

2.3150907

LogD (pH = 7.4)

2.3150907

Log P

2.3150907

Molar Refractivity

49.5036

Polarizability

19.32953

Polar Surface Area

18.46

Rotatable Bonds

Lipinski's Rule of Five

true

Academic Data

PubChem

2776394

IUPAC Traditional name

7-bromo-3,4-dihydro-2H-1,5-benzodioxepine

Synonyms

7-Bromo-3,4-dihydro-2H-1,5-benzodioxepine4-Bromo-1,2-trimethylenedioxybenzene7-Bromo-3,4-dihydro-1,5-benzodioxepin7-溴-3,4-二氢-1,5-苯并二噁庚

IUPAC name

7-bromo-3,4-dihydro-2H-1,5-benzodioxepine

MDL Number

MFCD00508291

CAS Number

147644-11-9

PubChem SID

162067742

Physical Property

Boiling Point

82-94°C/0.15mm

145-148°C/16mm

Hydrophobicity(logP)

3.076

Flash Point

>120°C(248°F)

Safety Information

Storage Warning

Irritant

European Hazard Symbols

Irritant (Xi)

Risk Statements

36/37/38

GHS Precautionary statements

P261-P305+P351+P338-P302+P352-P321-P405-P501A

Safety Statements

26-37

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

TSCA Listed

否

GHS Hazard statements

H315-H319-H335

Product Information

Purity

97%

95%

96%

No Data Available

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No Data Available

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Academic Data

PubChem

2776394

IUPAC Traditional name

7-bromo-3,4-dihydro-2H-1,5-benzodioxepine

Synonyms

7-Bromo-3,4-dihydro-2H-1,5-benzodioxepine4-Bromo-1,2-trimethylenedioxybenzene7-Bromo-3,4-dihydro-1,5-benzodioxepin7-溴-3,4-二氢-1,5-苯并二噁庚

IUPAC name

7-bromo-3,4-dihydro-2H-1,5-benzodioxepine

MDL Number

MFCD00508291

CAS Number

147644-11-9

PubChem SID

162067742

Physical Property

Boiling Point

82-94°C/0.15mm

145-148°C/16mm

Hydrophobicity(logP)

3.076

Flash Point

>120°C(248°F)

Safety Information

Storage Warning

Irritant

European Hazard Symbols

Irritant (Xi)

Risk Statements

36/37/38

GHS Precautionary statements

P261-P305+P351+P338-P302+P352-P321-P405-P501A

Safety Statements

26-37

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

TSCA Listed

否

GHS Hazard statements

H315-H319-H335

Product Information

Purity

97%

95%

96%

No Data Available

Click here to submit data

Molecule

ID:80622