CAS 28480-70-8|1-(5-chloro-2-hydroxy-4-methylphenyl)ethan-1-one|5'-Chloro-2'-hydroxy-4'-methylacetophenone|1-(5-chloro-2-hydroxy-4-methylphenyl)ethanone|5′-氯-2′-羟基-4′-甲基苯乙酮|5′-Chloro-2′...

Molecular Formula

C₉H₉ClO₂

Molecular Mass

184.61956

Exact Mass

184.02910721

InChI

InChI=1S/C9H9ClO2/c1-5-3-9(12)7(6(2)11)4-8(5)10/h3-4,12H,1-2H3

InChIKey

HDUSGGZSLVCDKY-UHFFFAOYSA-N

Canonic Smiles

CC(=O)c1cc(Cl)c(cc1O)C

Isomeric Smiles

O=C(c1c(cc(c(c1)Cl)C)O)C

JChem

Acid pKa

9.703393

H Acceptors

H Donor

LogD (pH = 5.5)

2.9947672

LogD (pH = 7.4)

2.9926558

Log P

2.9947941

Molar Refractivity

48.2877

Polarizability

18.31823

Polar Surface Area

37.3

Rotatable Bonds

Lipinski's Rule of Five

true

Academic Data

PubChem

598229

IUPAC name

1-(5-chloro-2-hydroxy-4-methylphenyl)ethan-1-one

Synonyms

5'-Chloro-2'-hydroxy-4'-methylacetophenone5′-氯-2′-羟基-4′-甲基苯乙酮5′-Chloro-2′-hydroxy-4′-methylacetophenone

IUPAC Traditional name

1-(5-chloro-2-hydroxy-4-methylphenyl)ethanone

MDL Number

MFCD00191920

PubChem SID

24866031162040186

CAS Number

28480-70-8

Safety Information

Storage Warning

Irritant

GHS Hazard statements

H315-H319-H335

Safety Statements

26-36

Download link

36/37/38

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

Warning

dust mask type N95 (US), Eyeshields, Gloves

P261-P305+P351+P338

Irritant (Xi)

Physical Property

70-73°C

70-73 °C(lit.)

Product Information

ClC6H2(OH)(CH3)COCH3

98%

No Data Available

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No Data Available

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Sigma Aldrich

415758

Packaging
5 g in glass bottle

No Data Available

Click here to submit data

Academic Data

PubChem

598229

IUPAC name

1-(5-chloro-2-hydroxy-4-methylphenyl)ethan-1-one

Synonyms

5'-Chloro-2'-hydroxy-4'-methylacetophenone5′-氯-2′-羟基-4′-甲基苯乙酮5′-Chloro-2′-hydroxy-4′-methylacetophenone

IUPAC Traditional name

1-(5-chloro-2-hydroxy-4-methylphenyl)ethanone

MDL Number

PubChem SID

CAS Number

415758

Packaging
5 g in glass bottle

No Data Available

Click here to submit data

Safety Information

Storage Warning

Irritant

GHS Hazard statements

H315-H319-H335

Safety Statements

26-36

Download link

36/37/38

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

Warning

dust mask type N95 (US), Eyeshields, Gloves

P261-P305+P351+P338

Irritant (Xi)

Physical Property

70-73°C

70-73 °C(lit.)

Product Information

ClC6H2(OH)(CH3)COCH3

98%

Molecule

ID:75268