CAS 133220-86-7|3-(2-chloro-4-fluorophenyl)prop-2-enoic acid|3-(2-Chloro-4-fluorophenyl)prop-2-enoic acid|3-(2-chloro-4-fluorophenyl)prop-2-enoic acid|3-(2-Chloro-4-fluorophenyl)acrylic acid|2-Chlor...

Molecular Formula

C₉H₆ClFO₂

Molecular Mass

200.5941432

Exact Mass

200.00403533

InChI

InChI=1S/C9H6ClFO2/c10-8-5-7(11)3-1-6(8)2-4-9(12)13/h1-5H,(H,12,13)

InChIKey

RJCWBTRMWGOREZ-UHFFFAOYSA-N

Canonic Smiles

OC(=O)/C=C/c1ccc(cc1Cl)F

Isomeric Smiles

Clc1cc(ccc1/C=C/C(=O)O)F

JChem

Acid pKa

3.3762064

H Acceptors

H Donor

LogD (pH = 5.5)

0.77252406

LogD (pH = 7.4)

-0.5259748

Log P

2.8828328

Molar Refractivity

48.0811

Polarizability

17.846575

Polar Surface Area

37.3

Rotatable Bonds

Lipinski's Rule of Five

true

Academic Data

PubChem

6257297

IUPAC name

3-(2-chloro-4-fluorophenyl)prop-2-enoic acid (2E)-3-(2-chloro-4-fluorophenyl)prop-2-enoic acid

Synonyms

3-(2-Chloro-4-fluorophenyl)prop-2-enoic acid3-(2-Chloro-4-fluorophenyl)acrylic acid2-Chloro-4-fluorocinnamic acid 98%2-Chloro-4-fluorocinnamic acid2-氯-4-氟肉桂酸2-Chloro-4-fluorocinnamic acid

IUPAC Traditional name

3-(2-chloro-4-fluorophenyl)prop-2-enoic acid (2E)-3-(2-chloro-4-fluorophenyl)prop-2-enoic acid

MDL Number

MFCD00236027

CAS Number

133220-86-7

PubChem SID

162086325

Physical Property

Melting Point

247-249°C

245-249°C

Safety Information

Storage Warning

Irritant

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

GHS Hazard statements

H315-H319-H335

Risk Statements

36/37/38

European Hazard Symbols

Irritant (Xi)

TSCA Listed

否

Safety Statements

26-37

GHS Precautionary statements

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

Product Information

Purity

97%

98%

No Data Available

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Academic Data

PubChem

6257297

IUPAC name

3-(2-chloro-4-fluorophenyl)prop-2-enoic acid (2E)-3-(2-chloro-4-fluorophenyl)prop-2-enoic acid

Synonyms

3-(2-Chloro-4-fluorophenyl)prop-2-enoic acid3-(2-Chloro-4-fluorophenyl)acrylic acid2-Chloro-4-fluorocinnamic acid 98%2-Chloro-4-fluorocinnamic acid2-氯-4-氟肉桂酸2-Chloro-4-fluorocinnamic acid

IUPAC Traditional name

3-(2-chloro-4-fluorophenyl)prop-2-enoic acid (2E)-3-(2-chloro-4-fluorophenyl)prop-2-enoic acid

MDL Number

MFCD00236027

CAS Number

133220-86-7

PubChem SID

162086325

Physical Property

Melting Point

247-249°C

245-249°C

Safety Information

Storage Warning

Irritant

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

GHS Hazard statements

H315-H319-H335

Risk Statements

36/37/38

European Hazard Symbols

Irritant (Xi)

TSCA Listed

否

Safety Statements

26-37

GHS Precautionary statements

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

Product Information

Purity

97%

98%

No Data Available

Click here to submit data

Molecule

ID:100012