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Substance Name: Chlorobutanol [INN:BAN:JAN:NF]
RN: 57-15-8
UNII: HM4YQM8WRC
InChIKey: OSASVXMJTNOKOY-UHFFFAOYSA-N

Note

  • A colorless to white crystalline compound with a camphoraceous odor and taste. It is a widely used preservative in various pharmaceutical solutions, especially injectables. Also, it is an active ingredient in certain oral sedatives and topical anesthetics.

Molecular Formula

  • C4-H7-Cl3-O

Molecular Weight

  • 177.457
 

Classification Codes

  • Drug / Therapeutic Agent
  • Mutation Data
  • Pharmaceutic Aid (Antimicrobial Agent)
  • Pharmaceutic Aids
  • Preservatives, Pharmaceutical
  • Reproductive Effect
  • Skin / Eye Irritant
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Names and Synonyms

Name of Substance

  • 1,1,1-Trichloro-2-methyl-2-propanol
  • 2-Propanol, 1,1,1-trichloro-2-methyl-
  • Chlorbutol
  • Chloretone
  • Chlorobutanol
  • Chlorobutanol [INN:BAN:JAN:NF]

MeSH Heading

  • Chlorobutanol

Synonyms

  • 1,1,1-Trichloro-2-methyl-2-propanol
  • 1,1,1-Trichloro-tert-butyl alcohol
  • 2-(Trichloromethyl)-2-propanol
  • 2-Propanol, 1,1,1-trichloro-2-methyl-
  • 2-Propanol, 2-methyl-1,1,1-trichloro-
  • 4-01-00-01629 (Beilstein Handbook Reference)
  • Acetochlorone
  • Acetonchloroform
  • Acetone chloroform
  • AI3-00048
  • Anhydrous chlorobutanol
  • beta,beta,beta-Trichloro-tert-butyl alcohol
  • BRN 0878167
  • Caswell No. 185
  • Chlorbutanol
  • Chlorbutanolum
  • Chlorbutol
  • Chlorbutolum
  • Chloreton
  • Chloretone
  • Chlorobutanol
  • Chlorobutanol, anhydrous
  • Chlorobutanolum
  • Chlorobutanolum [INN-Latin]
  • Chlortran
  • Clorobutanol
  • Clorobutanol [INN-Spanish]
  • Clorobutanolo
  • Clorobutanolo [DCIT]
  • Clortran
  • Coliquifilm
  • Dentalone
  • EINECS 200-317-6
  • EPA Pesticide Chemical Code 017501
  • HCP
  • HSDB 2761
  • Khloreton
  • Methaform
  • NSC 44794
  • Sedaform
  • Trichlorisobutylalcohol
  • Trichloro-t-butyl alcohol
  • Trichloro-tert-butanol
  • UNII-HM4YQM8WRC

Systematic Names

  • 2-Propanol, 1,1,1-trichloro-2-methyl-
  • Chlorbutanol

Registry Numbers

CAS Registry Number

  • 57-15-8

FDA UNII

  • HM4YQM8WRC

System Generated Number

  • 0000057158

Structure Descriptors

InChI

1S/C4H7Cl3O/c1-3(2,8)4(5,6)7/h8H,1-2H3

InChIKey

OSASVXMJTNOKOY-UHFFFAOYSA-N

Smiles

C(C(Cl)(Cl)Cl)(C)(C)O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
dog LDLo oral 238mg/kg (238mg/kg) LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES Archives Internationales de Pharmacodynamie et de Therapie. Vol. 8, Pg. 77, 1901.
frog LDLo parenteral 800mg/kg (800mg/kg) VASCULAR: REGIONAL OR GENERAL ARTERIOLAR OR VENOUS DILATION

LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES

BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)
Archives Internationales de Pharmacodynamie et de Therapie. Vol. 8, Pg. 77, 1901.
rabbit LDLo oral 213mg/kg (213mg/kg) LUNGS, THORAX, OR RESPIRATION: DYSPNEA Archives Internationales de Pharmacodynamie et de Therapie. Vol. 8, Pg. 77, 1901.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 97 deg C   EXP
Boiling Point 167 deg C   EXP
log P (octanol-water) 2.03 (none)   EXP
Water Solubility 8000 mg/L 20 EXP
Vapor Pressure 0.833 mm Hg 25 EST
Henry's Law Constant 2.75E-07 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 1.17E-12 cm3/molecule-sec 25 EST

Physical property data is provided to ChemIDplus by SRC, Inc.