tert-butyl 3-[3-(bromomethyl)phenyl]benzoate

C18H19BrO2 — CID 10688979

IUPACtert-butyl 3-[3-(bromomethyl)phenyl]benzoate
SMILESCC(C)(C)OC(=O)c1cccc(-c2cccc(CBr)c2)c1
InChIInChI=1S/C18H19BrO2/c1-18(2,3)21-17(20)16-9-5-8-15(11-16)14-7-4-6-13(10-14)12-19/h4-11H,12H2,1-3H3
InChIKeyPIQFXWNSNSMMBD-UHFFFAOYSA-N
MW347.25 g/mol
LogP5.20
Rot. Bonds3

About tert-butyl 3-[3-(bromomethyl)phenyl]benzoate

tert-butyl 3-[3-(bromomethyl)phenyl]benzoate (PubChem CID 10688979) has the molecular formula C18H19BrO2 and a molecular weight of 347.25 g/mol. Its IUPAC name is tert-butyl 3-[3-(bromomethyl)phenyl]benzoate.

Molecular Properties

Compound Nametert-butyl 3-[3-(bromomethyl)phenyl]benzoate
PubChem CID10688979
Molecular FormulaC18H19BrO2
Molecular Weight347.25 g/mol
Exact Mass346.06
IUPAC Nametert-butyl 3-[3-(bromomethyl)phenyl]benzoate
SMILESCC(C)(C)OC(=O)c1cccc(-c2cccc(CBr)c2)c1
InChIInChI=1S/C18H19BrO2/c1-18(2,3)21-17(20)16-9-5-8-15(11-16)14-7-4-6-13(10-14)12-19/h4-11H,12H2,1-3H3
InChIKeyPIQFXWNSNSMMBD-UHFFFAOYSA-N
XLogP5.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.25
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl azulene-5-carboxylate
CID 67371592
tert-butyl 3-(3-formylphenyl)benzoate
CID 155970467
3-[3-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]benzoic acid
CID 156541522
tert-butyl 3-[(2S)-2-iodopropyl]benzoate
CID 166445385
prop-2-ynyl 3-(bromomethyl)benzoate
CID 82534112
tert-butyl 3-(3-methoxy-3-oxopropyl)benzoate
CID 168915326
tert-butyl 3-(3-formyl-4-phenylphenyl)benzoate
CID 162415496
tert-butyl 3-iodobenzoate
CID 18386959
tert-butyl N-[[3-(3-carbamoylphenyl)phenyl]methyl]carbamate
CID 141438103
tert-butyl 3-(ethylamino)benzoate
CID 18375541
tert-butyl N-[2-[3-(3-carbamoylphenyl)phenyl]ethyl]carbamate
CID 59316412
1,2-bis[3-(bromomethyl)phenyl]ethane-1,2-dione
CID 141311973

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-(bromomethyl)phenyl]benzoate?
The IUPAC name of tert-butyl 3-[3-(bromomethyl)phenyl]benzoate (CID 10688979) is tert-butyl 3-[3-(bromomethyl)phenyl]benzoate.
What is the SMILES notation for tert-butyl 3-[3-(bromomethyl)phenyl]benzoate?
The canonical SMILES for tert-butyl 3-[3-(bromomethyl)phenyl]benzoate is CC(C)(C)OC(=O)c1cccc(-c2cccc(CBr)c2)c1.
What is the InChIKey of tert-butyl 3-[3-(bromomethyl)phenyl]benzoate?
The InChIKey is PIQFXWNSNSMMBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrO2/c1-18(2,3)21-17(20)16-9-5-8-15(11-16)14-7-4-6-13(10-14)12-19/h4-11H,12H2,1-3H3.
What are the key properties of tert-butyl 3-[3-(bromomethyl)phenyl]benzoate?
tert-butyl 3-[3-(bromomethyl)phenyl]benzoate has a molecular weight of 347.25 g/mol, XLogP of 5.20, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-(bromomethyl)phenyl]benzoate is sourced from PubChem (CID 10688979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).