CAS 14441-90-8|5-Phenyl-isoxazole-3-carboxylic acid|5-phenyl-1,2-oxazole-3-carboxylic acid|5-phenyl-1,2-oxazole-3-carboxylic acid|5-phenylisoxazole-3-carboxylic acid|5-苯基-3-异噁唑羧酸|5-Phenylisox...

Molecular Formula

C₁₀H₇NO₃

Molecular Mass

189.16748

Exact Mass

189.04259309

InChI

InChI=1S/C10H7NO3/c12-10(13)8-6-9(14-11-8)7-4-2-1-3-5-7/h1-6H,(H,12,13)

InChIKey

XJYOBHXWBRKOQO-UHFFFAOYSA-N

Canonic Smiles

OC(=O)c1noc(c1)c1ccccc1

Isomeric Smiles

c1(c2ccccc2)cc(no1)C(=O)O

JChem

Acid pKa

3.9059622

H Acceptors

H Donor

LogD (pH = 5.5)

0.34850144

LogD (pH = 7.4)

-1.26205

Log P

1.9484509

Molar Refractivity

49.3979

Polarizability

19.607004

Polar Surface Area

63.33

Rotatable Bonds

Lipinski's Rule of Five

true

Academic Data

PubChem

151916

Synonyms

5-Phenyl-isoxazole-3-carboxylic acid5-phenylisoxazole-3-carboxylic acid5-苯基-3-异噁唑羧酸5-Phenylisoxazole-3-carboxylic acid

IUPAC Traditional name

5-phenyl-1,2-oxazole-3-carboxylic acid

IUPAC name

5-phenyl-1,2-oxazole-3-carboxylic acid

MDL Number

CAS Number

PubChem SID

MSDS Link

TSCA Listed

false

Storage Warning

IRRITANT

German water hazard class

22-36/37/38-42/43

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

H302-H315-H317-H319-H334-H335

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

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

Product Information

Physical Property

2.012

160-164 °C(lit.)

157 - 159°C

2.445

No Data Available

Click here to submit data

No Data Available

Click here to submit data

Sigma Aldrich

645087

Packaging
1, 5 g in glass bottle

No Data Available

Click here to submit data

Academic Data

PubChem

151916

Synonyms

5-Phenyl-isoxazole-3-carboxylic acid5-phenylisoxazole-3-carboxylic acid5-苯基-3-异噁唑羧酸5-Phenylisoxazole-3-carboxylic acid

IUPAC Traditional name

5-phenyl-1,2-oxazole-3-carboxylic acid

IUPAC name

5-phenyl-1,2-oxazole-3-carboxylic acid

MDL Number

CAS Number

PubChem SID

645087

Packaging
1, 5 g in glass bottle

No Data Available

Click here to submit data

Safety Information

Product Information

Physical Property

2.012

160-164 °C(lit.)

157 - 159°C

2.445

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

Molecule

ID:14541