CAS 727-71-9|2-phenyl-1-(2,4,6-trihydroxyphenyl)ethan-1-one|2-phenyl-1-(2,4,6-trihydroxyphenyl)ethan-1-one|2-phenyl-1-(2,4,6-trihydroxyphenyl)ethanone|2-Phenyl-2′,4′,6′-trihydroxyacetophenone|2-苯...

Molecular Formula

C₁₄H₁₂O₄

Molecular Mass

244.24268

Exact Mass

244.07355886

InChI

InChI=1S/C14H12O4/c15-10-7-12(17)14(13(18)8-10)11(16)6-9-4-2-1-3-5-9/h1-5,7-8,15,17-18H,6H2

InChIKey

SLHBRIIHMDJIBT-UHFFFAOYSA-N

Canonic Smiles

Oc1cc(O)c(c(c1)O)C(=O)Cc1ccccc1

Isomeric Smiles

O=C(c1c(cc(cc1O)O)O)Cc1ccccc1

JChem

Acid pKa

7.998836

H Acceptors

H Donor

LogD (pH = 5.5)

3.7531722

LogD (pH = 7.4)

3.6577113

Log P

3.754537

Molar Refractivity

67.1254

Polarizability

25.478521

Polar Surface Area

77.76

Rotatable Bonds

Lipinski's Rule of Five

true

Academic Data

PubChem

689111

Synonyms

2-phenyl-1-(2,4,6-trihydroxyphenyl)ethan-1-one2-Phenyl-2′,4′,6′-trihydroxyacetophenone2-苯基-2′,4′,6′-三羟基苯乙酮

IUPAC name

2-phenyl-1-(2,4,6-trihydroxyphenyl)ethan-1-one

IUPAC Traditional name

2-phenyl-1-(2,4,6-trihydroxyphenyl)ethanone

PubChem SID

16207199124882312

MDL Number

MFCD00205539

Product Information

Purity

97%

Empirical Formula (Hill Notation)

C14H12O4

Classification

Rare Derivatives of Natural Compounds

Physical Property

Melting Point

161-165 °C(lit.)

Safety Information

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

dust mask type N95 (US), Eyeshields, Faceshields, Gloves

P273-P280-P305+P351+P338

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Danger

Irritant (Xi)

41-43

H317-H318-H400

37/39

No Data Available

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No Data Available

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Sigma Aldrich

630632

Packaging
1 g in glass bottle

No Data Available

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Academic Data

PubChem

689111

Synonyms

2-phenyl-1-(2,4,6-trihydroxyphenyl)ethan-1-one2-Phenyl-2′,4′,6′-trihydroxyacetophenone2-苯基-2′,4′,6′-三羟基苯乙酮

IUPAC name

2-phenyl-1-(2,4,6-trihydroxyphenyl)ethan-1-one

IUPAC Traditional name

2-phenyl-1-(2,4,6-trihydroxyphenyl)ethanone

PubChem SID

16207199124882312

MDL Number

MFCD00205539

Sigma Aldrich

630632

Packaging
1 g in glass bottle

No Data Available

Click here to submit data

Product Information

Purity

97%

Empirical Formula (Hill Notation)

C14H12O4

Classification

Rare Derivatives of Natural Compounds

Physical Property

Melting Point

161-165 °C(lit.)

Safety Information

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

dust mask type N95 (US), Eyeshields, Faceshields, Gloves

P273-P280-P305+P351+P338

Download link

Danger

Irritant (Xi)

41-43

H317-H318-H400

37/39

Hazardous to the aquatic environment

Acute hazard, category1

Chronic hazard, categories 1,2

Corrosive to metals, category 1

Skin corrosion, categories 1A,1B,1C

Serious eye damage, category 1

Molecule

ID:84875