CAS 314-42-1 Isocil (HCID 9412)

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Basic information

CAS: 314-42-1
Standard SMILES: Cc1[nH]c(=O)n(C(C)C)c(=O)c1Br
InChIKey: PSYBGEADHLUXCS-UHFFFAOYSA-N
Molecular formula: C8H11BrN2O2
Average molar mass: 247.09 g/mol
Monoisotopic mass: 246.00038969

Overview

Isocil is an organohalogen compound and a member of pyrimidines.

Names & identifiers

Preferred name: Isocil
IUPAC: 5-bromo-6-methyl-3-propan-2-yl-1H-pyrimidine-2,4-dione
English name: isocil
Molecular formula: C8H11BrN2O2
Molecular weight: 247.09

Names & synonyms

ISOCIL314-42-15-Bromo-3-isopropyl-6-methyluracilBTE61I85CWNSC-75241DTXSID2042064RefChem:1087529DTXCID0022064206-247-2Herbicide 82IsoprocilDu Pont herbicide 82

Show more names

H82sclcNCI-H82 Cells Line[H82 Cells Line]

H-823-Isopropyl-5-bromo-6-methyluracilKC 12152,4(1H,3H)-Pyrimidinedione, 5-bromo-6-methyl-3-(1-methylethyl)-5-Brom-3-isopropyl-6-methyl-uracil5-Bromo-3-isopropyl-6-metil-uracilNSC 752415-bromo-6-methyl-3-propan-2-yl-1H-pyrimidine-2,4-dione

Database identifiers

CAS: 314-42-1
PubChem CID: 9412
DTXSID: DTXSID2042064
ChEMBL: CHEMBL1901703
ChEBI: CHEBI:82230
UNII: BTE61I85CW
EC Number: 206-247-2
Nikkaji: J5.662F

Properties

Computed structural properties

XLogP: 1.6
Topological polar surface area: 49.4 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 13
Formal charge: 0
Complexity: 297

Physicochemical properties

Melting point: 158 · 158-159°
Density: 1.6046 · 1.6046 (rough estimate)
refractive index: 1.514 · 1.5140 (estimate)
Water Solubility: 2.15 g/L · 2.15g/L(25 ºC)
FDA UNII: 61 I85CW · BTE61I85CW
EPA Substance Registry System: Isocil (314-42-1)
Toxicity: 50 orally · LD50 orally in rats: 3400 mg/kg (Bailey, White)

Safety & regulation

Hazard information

Regulatory Information · 1 item

2,4(1H,3H)-Pyrimidinedione, 5-bromo-6-methyl-3-(1-methylethyl)- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 2,4(1H,3H)-Pyrimidinedione, 5-bromo-6-methyl-3-(1-methylethyl)- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)