1,1,1-trichloro-3-(pyridin-4-yl)propan-2-ol|1,1,1-trichloro-3-(pyridin-4-yl)propan-2-ol|1,1,1-trichloro-3-(4-pyridyl)propan-2-ol|PETCM|α-(Trichloromethyl)-4-pyridineethanol|1-(4-Pyridyl)-2-hydroxy-...

Molecular Formula

C₈H₈Cl₃NO

Molecular Mass

240.51422

Exact Mass

238.96714692

InChI

InChI=1S/C8H8Cl3NO/c9-8(10,11)7(13)5-6-1-3-12-4-2-6/h1-4,7,13H,5H2

InChIKey

NGTDJJKTGRNNAU-UHFFFAOYSA-N

Canonic Smiles

OC(C(Cl)(Cl)Cl)Cc1ccncc1

Isomeric Smiles

n1ccc(cc1)CC(C(Cl)(Cl)Cl)O

JChem

Acid pKa

12.286535

H Acceptors

H Donor

LogD (pH = 5.5)

1.6983371

LogD (pH = 7.4)

1.9080769

Log P

1.9118079

Molar Refractivity

55.0967

Polarizability

21.152832

Polar Surface Area

33.12

Rotatable Bonds

Lipinski's Rule of Five

true

Academic Data

PubChem

224859

IUPAC name

1,1,1-trichloro-3-(pyridin-4-yl)propan-2-ol

IUPAC Traditional name

1,1,1-trichloro-3-(pyridin-4-yl)propan-2-ol

Synonyms

1,1,1-trichloro-3-(4-pyridyl)propan-2-olα-(Trichloromethyl)-4-pyridineethanolPETCM1-(4-Pyridyl)-2-hydroxy-3,3,3-trichloropropane

MDL Number

MFCD00177920

PubChem SID

162067486

Product Information

Empirical Formula (Hill Notation)

C8H8NOCl3

Purity

≥98% (HPLC)

Safety Information

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

Safety Statements

MSDS Link

Download link

Risk Statements

German water hazard class

European Hazard Symbols

Harmful (Xn)

GHS Hazard statements

H302

Personal Protective Equipment

dust mask type N95 (US), Eyeshields, Gloves

GHS Signal Word

Warning

Physical Property

Solubility

DMSO: soluble22 mg/mL

Apperance

solid

No Data Available

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No Data Available

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Sigma Aldrich

P0871

Biochem/physiol Actions
Apoptosis inducer; caspase 3 activator. Antagonizes prothymocin-α (ProT-α, oncoprotein) inhibition of apoptosome formation.

No Data Available

Click here to submit data

Academic Data

PubChem

224859

IUPAC name

1,1,1-trichloro-3-(pyridin-4-yl)propan-2-ol

IUPAC Traditional name

1,1,1-trichloro-3-(pyridin-4-yl)propan-2-ol

Synonyms

1,1,1-trichloro-3-(4-pyridyl)propan-2-olα-(Trichloromethyl)-4-pyridineethanolPETCM1-(4-Pyridyl)-2-hydroxy-3,3,3-trichloropropane

MDL Number

MFCD00177920

PubChem SID

162067486

Product Information

Empirical Formula (Hill Notation)

C8H8NOCl3

Purity

≥98% (HPLC)

Safety Information

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

Safety Statements

MSDS Link

Download link

Risk Statements

German water hazard class

European Hazard Symbols

Harmful (Xn)

GHS Hazard statements

H302

Personal Protective Equipment

dust mask type N95 (US), Eyeshields, Gloves

GHS Signal Word

Warning

Physical Property

Solubility

DMSO: soluble22 mg/mL

Apperance

solid

Sigma Aldrich

P0871

Biochem/physiol Actions
Apoptosis inducer; caspase 3 activator. Antagonizes prothymocin-α (ProT-α, oncoprotein) inhibition of apoptosome formation.

No Data Available

Click here to submit data

Molecule

ID:80366