CAS 33282-21-2|5-(4-methylphenyl)-1,2-oxazole-3-carboxylic acid|5-(4-methylphenyl)-1,2-oxazole-3-carboxylic acid|5-p-Tolyl-isoxazole-3-carboxylic acid|5-(4-methylphenyl)isoxazole-3-carboxylic acid|5...

Molecular Formula

C₁₁H₉NO₃

Molecular Mass

203.19406

Exact Mass

203.05824315

InChI

InChI=1S/C11H9NO3/c1-7-2-4-8(5-3-7)10-6-9(11(13)14)12-15-10/h2-6H,1H3,(H,13,14)

InChIKey

DDCNRVJWVNUYDO-UHFFFAOYSA-N

Canonic Smiles

Cc1ccc(cc1)c1onc(c1)C(=O)O

Isomeric Smiles

c1(c2ccc(cc2)C)cc(no1)C(=O)O

JChem

Acid pKa

3.906014

H Acceptors

H Donor

LogD (pH = 5.5)

0.8619726

LogD (pH = 7.4)

-0.7486018

Log P

2.4618723

Molar Refractivity

54.4391

Polarizability

21.368221

Polar Surface Area

63.33

Rotatable Bonds

Lipinski's Rule of Five

true

Academic Data

PubChem

973883

IUPAC name

5-(4-methylphenyl)-1,2-oxazole-3-carboxylic acid

IUPAC Traditional name

5-(4-methylphenyl)-1,2-oxazole-3-carboxylic acid

Synonyms

5-p-Tolyl-isoxazole-3-carboxylic acid5-(4-methylphenyl)isoxazole-3-carboxylic acid5-(p-tolyl)isoxazole-3-carboxylic acid5-(4-甲基苯基)异噻唑-3-羧酸5-(4-Methylphenyl)isoxazole-3-carboxylic acid5-(4-methylphenyl)-1,2-oxazole-3-carboxylic acid

CAS Number

33282-21-2

MDL Number

MFCD04969583

PubChem SID

24883365160981144

Storage Warning

IRRITANT

TSCA Listed

false

MSDS Link

Download link

Safety Statements

26-36-45

European Hazard Symbols

Harmful (Xn)

GHS Precautionary statements

P261-P280-P305+P351+P338-P342+P311

GHS Pictograms

Respiratory sensitization, category 1

Germ cell mutagenicity, categories 1A,1B,2

Carcinogenicity, categories 1A,1B,2

Reproductive toxicity, categories 1A,1B,2

Specific Target Organ Toxicity – Single exposure, categories 1,2

Specific Target Organ Toxicity – Repeated exposure, categories 1,2

Aspiration Hazard, category 1

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

Risk Statements

22-36/37/38-42/43

Personal Protective Equipment

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

GHS Signal Word

Danger

GHS Hazard statements

H315-H317-H319-H334-H335

German water hazard class

Product Information

Purity

95+%

97%

95%

Empirical Formula (Hill Notation)

C11H9NO3

Physical Property

Partition Coefficient

2.31

Melting Point

184 °C (dec.)(lit.)

Hydrophobicity(logP)

2.944

No Data Available

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No Data Available

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Sigma Aldrich

644986

Packaging
1, 5 g in glass bottle

No Data Available

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Academic Data

PubChem

973883

IUPAC name

5-(4-methylphenyl)-1,2-oxazole-3-carboxylic acid

IUPAC Traditional name

5-(4-methylphenyl)-1,2-oxazole-3-carboxylic acid

Synonyms

CAS Number

MDL Number

PubChem SID

644986

Packaging
1, 5 g in glass bottle

No Data Available

Click here to submit data

Safety Information

Product Information

Purity

95+%

97%

95%

Empirical Formula (Hill Notation)

C11H9NO3

Physical Property

Partition Coefficient

2.31

Melting Point

184 °C (dec.)(lit.)

Hydrophobicity(logP)

2.944

Molecule

ID:17837