CAS 17530-69-7|3-chloro-5,5-dimethylcyclohex-2-en-1-one|3-chloro-5,5-dimethylcyclohex-2-en-1-one|3-chloro-5,5-dimethylcyclohex-2-en-1-one|3-chloro-5,5-dimethylcyclohex-2-enone|3-Chloro-5,5-dimethyl-...

Molecular Formula

C₈H₁₁ClO

Molecular Mass

158.62534

Exact Mass

158.04984265

InChI

InChI=1S/C8H11ClO/c1-8(2)4-6(9)3-7(10)5-8/h3H,4-5H2,1-2H3

InChIKey

PJYTYJGMJDIKEJ-UHFFFAOYSA-N

Canonic Smiles

ClC1=CC(=O)CC(C1)(C)C

Isomeric Smiles

O=C1C=C(CC(C1)(C)C)Cl

JChem

Acid pKa

18.321924

H Acceptors

H Donor

LogD (pH = 5.5)

2.1539397

LogD (pH = 7.4)

2.1539397

Log P

2.1539397

Molar Refractivity

43.2346

Polarizability

16.405296

Polar Surface Area

17.07

Rotatable Bonds

Lipinski's Rule of Five

true

Academic Data

PubChem

140243

IUPAC Traditional name

3-chloro-5,5-dimethylcyclohex-2-en-1-one

IUPAC name

3-chloro-5,5-dimethylcyclohex-2-en-1-one

Synonyms

3-chloro-5,5-dimethylcyclohex-2-en-1-one3-chloro-5,5-dimethylcyclohex-2-enone3-Chloro-5,5-dimethyl-2-cyclohexen-1-one3-氯-5,5-二甲基-2-环己烯-1-酮

CAS Number

Beilstein Number

MDL Number

PubChem SID

Safety Information

TSCA Listed

否

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)

GHS Hazard statements

H315-H319-H335

Risk Statements

36/37/38

GHS Precautionary statements

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

Safety Statements

26-37

Product Information

Purity

96%

Physical Property

Boiling Point

44-46°C/0.1mm

Density

1.084

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Academic Data

PubChem

140243

IUPAC Traditional name

3-chloro-5,5-dimethylcyclohex-2-en-1-one

IUPAC name

3-chloro-5,5-dimethylcyclohex-2-en-1-one

Synonyms

3-chloro-5,5-dimethylcyclohex-2-en-1-one3-chloro-5,5-dimethylcyclohex-2-enone3-Chloro-5,5-dimethyl-2-cyclohexen-1-one3-氯-5,5-二甲基-2-环己烯-1-酮

CAS Number

Beilstein Number

MDL Number

PubChem SID

Safety Information

TSCA Listed

否

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)

GHS Hazard statements

H315-H319-H335

Risk Statements

36/37/38

GHS Precautionary statements

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

Safety Statements

26-37

Product Information

Purity

96%

Physical Property

Boiling Point

44-46°C/0.1mm

Density

1.084

No Data Available

Click here to submit data

Molecule

ID:86903