(4-bromo-2,6-dimethylphenyl) tert-butyl carbonate

C13H17BrO3 — CID 67213327

IUPAC(4-bromo-2,6-dimethylphenyl) tert-butyl carbonate
SMILESCc1cc(Br)cc(C)c1OC(=O)OC(C)(C)C
InChIInChI=1S/C13H17BrO3/c1-8-6-10(14)7-9(2)11(8)16-12(15)17-13(3,4)5/h6-7H,1-5H3
InChIKeyTXWXLMKEJJTWFU-UHFFFAOYSA-N
MW301.18 g/mol
LogP4.38
Rot. Bonds1

About (4-bromo-2,6-dimethylphenyl) tert-butyl carbonate

(4-bromo-2,6-dimethylphenyl) tert-butyl carbonate (PubChem CID 67213327) has the molecular formula C13H17BrO3 and a molecular weight of 301.18 g/mol. Its IUPAC name is (4-bromo-2,6-dimethylphenyl) tert-butyl carbonate.

Molecular Properties

Compound Name(4-bromo-2,6-dimethylphenyl) tert-butyl carbonate
PubChem CID67213327
Molecular FormulaC13H17BrO3
Molecular Weight301.18 g/mol
Exact Mass300.04
IUPAC Name(4-bromo-2,6-dimethylphenyl) tert-butyl carbonate
SMILESCc1cc(Br)cc(C)c1OC(=O)OC(C)(C)C
InChIInChI=1S/C13H17BrO3/c1-8-6-10(14)7-9(2)11(8)16-12(15)17-13(3,4)5/h6-7H,1-5H3
InChIKeyTXWXLMKEJJTWFU-UHFFFAOYSA-N
XLogP4.38
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.18
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

tert-butyl [4-[[3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]methyl]-2,6-dimethylphenyl] carbonate
CID 163440793
bis[3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-phenylsulfanium
CID 164717689
[4-[bis[3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-nitrooxy-λ4-sulfanyl]-2,6-dimethylphenyl] tert-butyl carbonate
CID 164717657
tert-butyl (2,6-diiodo-4-methylphenyl) carbonate
CID 171737175
tert-butyl (2-tert-butyl-4-ethyl-6-methylphenyl) carbonate
CID 118443288
tert-butyl [2,6-ditert-butyl-4-[2-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propan-2-yl]phenyl] carbonate
CID 118443320
tris[3,5-dimethyl-4-(2-methylbutan-2-yloxycarbonyloxy)phenyl]sulfanium
CID 164717685
tert-butyl 4-bromo-2-methylbenzoate;ethane
CID 144552555
[4-[2-[4-[4-[2-(3,5-dimethylphenyl)propan-2-yl]-2,6-dimethylphenoxy]carbonyloxy-3,5-dimethylphenyl]propan-2-yl]-2,6-dimethylphenyl] [4-[2-(3,5-dimethylphenyl)propan-2-yl]-2,6-dimethylphenyl] carbonate
CID 135272516
(2S)-2-(4-bromo-2,6-dimethylphenoxy)propanamide
CID 40771290
tert-butyl (2,6-dimethoxyphenyl) carbonate
CID 19982983
(4-bromo-2-chloro-6-methylphenyl) acetate
CID 130685721

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2,6-dimethylphenyl) tert-butyl carbonate?
The IUPAC name of (4-bromo-2,6-dimethylphenyl) tert-butyl carbonate (CID 67213327) is (4-bromo-2,6-dimethylphenyl) tert-butyl carbonate.
What is the SMILES notation for (4-bromo-2,6-dimethylphenyl) tert-butyl carbonate?
The canonical SMILES for (4-bromo-2,6-dimethylphenyl) tert-butyl carbonate is Cc1cc(Br)cc(C)c1OC(=O)OC(C)(C)C.
What is the InChIKey of (4-bromo-2,6-dimethylphenyl) tert-butyl carbonate?
The InChIKey is TXWXLMKEJJTWFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO3/c1-8-6-10(14)7-9(2)11(8)16-12(15)17-13(3,4)5/h6-7H,1-5H3.
What are the key properties of (4-bromo-2,6-dimethylphenyl) tert-butyl carbonate?
(4-bromo-2,6-dimethylphenyl) tert-butyl carbonate has a molecular weight of 301.18 g/mol, XLogP of 4.38, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2,6-dimethylphenyl) tert-butyl carbonate is sourced from PubChem (CID 67213327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).