CAS 5307-99-3|7,7-dichlorobicyclo[3.2.0]hept-2-en-6-one|7,7-dichlorobicyclo[3.2.0]hept-2-en-6-one|7,7-Dichlorobicyclo[3.2.0]hept-2-ene-6-one|7,7-二氯二环[3.2.0]庚-2-烯-6-酮|7,7-Dichlorobicyclo[3.2.0...

Molecular Formula

C₇H₆Cl₂O

Molecular Mass

177.02794

Exact Mass

175.97957017

InChI

InChI=1S/C7H6Cl2O/c8-7(9)5-3-1-2-4(5)6(7)10/h1,3-5H,2H2

InChIKey

JBPBARAOHIDZPU-UHFFFAOYSA-N

Canonic Smiles

O=C1C2CC=CC2C1(Cl)Cl

Isomeric Smiles

ClC1(C2C=CCC2C1=O)Cl

JChem

Acid pKa

16.443823

H Acceptors

H Donor

LogD (pH = 5.5)

2.4905417

LogD (pH = 7.4)

2.4905417

Log P

2.4905417

Molar Refractivity

42.1719

Polarizability

15.7618065

Polar Surface Area

17.07

Rotatable Bonds

Lipinski's Rule of Five

true

Academic Data

PubChem

98378

IUPAC Traditional name

7,7-dichlorobicyclo[3.2.0]hept-2-en-6-one

Synonyms

7,7-Dichlorobicyclo[3.2.0]hept-2-ene-6-one7,7-二氯二环[3.2.0]庚-2-烯-6-酮7,7-Dichlorobicyclo[3.2.0]hept-2-en-6-one

IUPAC name

7,7-dichlorobicyclo[3.2.0]hept-2-en-6-one

MDL Number

Beilstein Number

CAS Number

PubChem SID

Safety Information

Storage Warning

Irritant

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

European Hazard Symbols

Irritant (Xi)

Risk Statements

36/38

GHS Precautionary statements

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

TSCA Listed

否

GHS Hazard statements

H315-H319

Safety Statements

26-37

Physical Property

Boiling Point

58-64°C/0.5mm

127-128°C/25mm

Refractive Index

1.5150

Product Information

Purity

97%

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From Data Sources

• Intermediate in a route to prostaglandins: J. Am. Chem. Soc., 95, 6832 (1973). For a review of uses of bicyclo[3.2.0]heptanones as synthetic intermediates, see: Synthesis, 155 (1977).

Academic Data

PubChem

98378

IUPAC Traditional name

7,7-dichlorobicyclo[3.2.0]hept-2-en-6-one

Synonyms

7,7-Dichlorobicyclo[3.2.0]hept-2-ene-6-one7,7-二氯二环[3.2.0]庚-2-烯-6-酮7,7-Dichlorobicyclo[3.2.0]hept-2-en-6-one

IUPAC name

7,7-dichlorobicyclo[3.2.0]hept-2-en-6-one

MDL Number

Beilstein Number

CAS Number

PubChem SID

Safety Information

Storage Warning

Irritant

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

European Hazard Symbols

Irritant (Xi)

Risk Statements

36/38

GHS Precautionary statements

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

TSCA Listed

否

GHS Hazard statements

H315-H319

Safety Statements

26-37

Physical Property

Boiling Point

58-64°C/0.5mm

127-128°C/25mm

Refractive Index

1.5150

Product Information

Purity

97%

From Data Sources

• Intermediate in a route to prostaglandins: J. Am. Chem. Soc., 95, 6832 (1973). For a review of uses of bicyclo[3.2.0]heptanones as synthetic intermediates, see: Synthesis, 155 (1977).

Molecule

ID:73979