CAS 4887-42-7 N-(Hydroxymethyl)-3,4,5,6-tetrahydrophthalimide (HCID 78597)

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Basic information

CAS: 4887-42-7
Standard SMILES: O=C1C2=C(CCCC2)C(=O)N1CO
InChIKey: QQHOVRKETYPQHY-UHFFFAOYSA-N
Molecular formula: C9H11NO3
Average molar mass: 181.19 g/mol
Monoisotopic mass: 181.07389321

Names & identifiers

Preferred name: N-(Hydroxymethyl)-3,4,5,6-tetrahydrophthalimide
IUPAC: 2-(hydroxymethyl)-4,5,6,7-tetrahydroisoindole-1,3-dione
English name: N-Hydroxymethyl-3,4,5,6-tetrahydrophthalimide
Molecular formula: C9H11NO3
Molecular weight: 181.19

Names & synonyms

4887-42-7N-HydroxymethyltetrahydrophthalimideDTXSID00197621HMTHPRefChem:438831DTXCID60120112N-(Hydroxymethyl)-3,4,5,6-tetrahydrophthalimide225-500-8N-Hydroxymethyl-3,4,5,6-tetrahydrophthalimide2-(hydroxymethyl)-4,5,6,7-tetrahydro-1h-isoindole-1,3(2h)-dione2-(hydroxymethyl)-4,5,6,7-tetrahydroisoindole-1,3-dione3,4,5,6-tetrahydrophthalimidomethyl alcohol

Show more names

Metilol4,5,6,7-TetraTetrahydrophthalimidomethanolTETRAMETHRIN ALCOHOL METABOLITEN-Hydroxymethyl-3,4,5,6-tetrahydro-o-phthalimideN-Hydroxymethyl-3,4,5,6-tetrahydrophthalimide,98%

1H-Isoindole-1,3(2H)-dione, 4,5,6,7-tetrahydro-2-(hydroxymethyl)-EINECS 225-500-8AM3W5QA55A3,4,5,6-Tetrahydro-N-(hydroxymethyl)phthalimideSCHEMBL358695SCHEMBL109571084,5,6,7-Tetrahydro-2-(hydroxymethyl)-1H-isoindole-1,3(2H)-dioneAKOS024387412

Database identifiers

CAS

Properties

Computed structural properties

XLogP: 1.1
Topological polar surface area: 57.6 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 13
Formal charge: 0
Complexity: 278

Physicochemical properties

Melting point: 81 · 81-85 °C(lit.)
Boiling point: 314.29 °C · 314.29°C (rough estimate)
Density: 1.2375 · 1.2375 (rough estimate)
refractive index: 1.527 · 1.5270 (estimate)
pka: 13.42 · 13.42±0.10(Predicted)
InChI: InChI=1S/C9H11NO3/c11-5-10-8(12)6-3-1-2-4-7(6)9(10)13/h11H,1-5H2
InChIKey: QQHOVRKETYPQHY-UHFFFAOYSA-N
SMILES: C1(=O)C2=C(CCCC2)C(=O)N1CO
CAS DataBase Reference: 4887 · 4887-42-7(CAS DataBase Reference)
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 37 · 37/39-26
WGK Germany: 3 · 3

Safety & regulation

Hazard information

Regulatory InformationChemical: 1H-Isoindole-1,3(2H)-dione, 4,5,6,7-tetrahydro-2-(hydroxymethyl)-

Safety data

wgk: 3
risk_code: 36/37/38
hazard_code: Xi
safety_code: 37/39-26

Chemistry & industry

Applications

UsesN-hydroxymethyl-3,4,5,6-tetrahydrophthalimide (abbreviated as amino alcohol) is an important intermediate of the sanitary insecticide pyrethroid.