Carbamic acid, 3,4,5-trimethoxybenzyl ester

HCID 49508

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Basic information

CAS: 67195-91-9
Standard SMILES: COc1cc(COC(N)=O)cc(OC)c1OC
InChIKey: IYDJZTKGMOPTES-UHFFFAOYSA-N
Molecular formula: C11H15NO5
Average molar mass: 241.24 g/mol
Monoisotopic mass: 241.09502258

Names & identifiers

Preferred name: Carbamic acid, 3,4,5-trimethoxybenzyl ester
IUPAC: (3,4,5-trimethoxyphenyl)methyl carbamate
English name: Carbamic acid 3,4,5-trimethoxybenzyl ester
Molecular formula: C11H15NO5
Molecular weight: 241.24

Names & synonyms

BRN 25909903,4,5-Trimethoxybenzyl carbamateCARBAMIC ACID, 3,4,5-TRIMETHOXYBENZYL ESTER67195-91-9DTXSID10217460RefChem:332278DTXCID10139951(3,4,5-trimethoxyphenyl)methyl carbamateCarbamic acid 3,4,5-trimethoxybenzyl esterBenzenemethanol, 3,4,5-trimethoxy-, 1-carbamate

Database identifiers

CAS: 67195-91-9
PubChem CID: 49508
DTXSID: DTXSID10217460
Nikkaji: J69.392H

Properties

Computed structural properties

XLogP: 1
Topological polar surface area: 80 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 6
Heavy atoms: 17
Formal charge: 0
Complexity: 234

Physicochemical properties

Boiling point: 407.9 · 407.9±45.0 °C(Predicted)
Density: 1 · 1+-.0.06 g/cm3(Predicted)
pka: 13.15 · 13.15±0.50(Predicted)

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