1-(bromomethyl)-4-methylbenzene;methyl 2-(4-methylphenyl)acetate

C18H21BrO2 — CID 158061256

IUPAC1-(bromomethyl)-4-methylbenzene;methyl 2-(4-methylphenyl)acetate
SMILESCOC(=O)Cc1ccc(C)cc1.Cc1ccc(CBr)cc1
InChIInChI=1S/C10H12O2.C8H9Br/c1-8-3-5-9(6-4-8)7-10(11)12-2;1-7-2-4-8(6-9)5-3-7/h3-6H,7H2,1-2H3;2-5H,6H2,1H3
InChIKeyFKRDTQOKRXJORB-UHFFFAOYSA-N
MW349.27 g/mol
LogP4.60
Rot. Bonds3

About 1-(bromomethyl)-4-methylbenzene;methyl 2-(4-methylphenyl)acetate

1-(bromomethyl)-4-methylbenzene;methyl 2-(4-methylphenyl)acetate (PubChem CID 158061256) has the molecular formula C18H21BrO2 and a molecular weight of 349.27 g/mol. Its IUPAC name is 1-(bromomethyl)-4-methylbenzene;methyl 2-(4-methylphenyl)acetate.

Molecular Properties

Compound Name1-(bromomethyl)-4-methylbenzene;methyl 2-(4-methylphenyl)acetate
PubChem CID158061256
Molecular FormulaC18H21BrO2
Molecular Weight349.27 g/mol
Exact Mass348.07
IUPAC Name1-(bromomethyl)-4-methylbenzene;methyl 2-(4-methylphenyl)acetate
SMILESCOC(=O)Cc1ccc(C)cc1.Cc1ccc(CBr)cc1
InChIInChI=1S/C10H12O2.C8H9Br/c1-8-3-5-9(6-4-8)7-10(11)12-2;1-7-2-4-8(6-9)5-3-7/h3-6H,7H2,1-2H3;2-5H,6H2,1H3
InChIKeyFKRDTQOKRXJORB-UHFFFAOYSA-N
XLogP4.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.27
LogP ≤ 54.60
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

methyl 2-[4-(tritiomethyl)phenyl]acetate
CID 140891676
methyl 2-[3,5-bis(bromomethyl)phenyl]acetate
CID 89250496
methyl 2-[4-(2,4,6-trimethylphenyl)phenyl]acetate
CID 143366295
methyl 2-[4-(4-ethylphenyl)phenyl]acetate
CID 20610301
methyl 3-[4-(bromomethyl)phenyl]propanoate
CID 54283580
ethane;methyl 3-(4-methylphenyl)-2-oxopropanoate
CID 123299139
methyl 2-[4-(4-hydroxyphenyl)phenyl]acetate
CID 86088038
methyl 2-[4-(3-methylphenyl)phenyl]acetate
CID 75488309
2-(4-methoxyphenyl)-N-(4-methylphenyl)acetamide;methyl 2-(4-methoxyphenyl)acetate
CID 161099806
ethane;methyl 2-(4-methylsulfanylphenyl)acetate
CID 144684310
methyl 2-(4-aminophenyl)acetate;hydrochloride
CID 12918864
sodium 4-(2-methoxy-2-oxoethyl)phenolate
CID 70152543

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-4-methylbenzene;methyl 2-(4-methylphenyl)acetate?
The IUPAC name of 1-(bromomethyl)-4-methylbenzene;methyl 2-(4-methylphenyl)acetate (CID 158061256) is 1-(bromomethyl)-4-methylbenzene;methyl 2-(4-methylphenyl)acetate.
What is the SMILES notation for 1-(bromomethyl)-4-methylbenzene;methyl 2-(4-methylphenyl)acetate?
The canonical SMILES for 1-(bromomethyl)-4-methylbenzene;methyl 2-(4-methylphenyl)acetate is COC(=O)Cc1ccc(C)cc1.Cc1ccc(CBr)cc1.
What is the InChIKey of 1-(bromomethyl)-4-methylbenzene;methyl 2-(4-methylphenyl)acetate?
The InChIKey is FKRDTQOKRXJORB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2.C8H9Br/c1-8-3-5-9(6-4-8)7-10(11)12-2;1-7-2-4-8(6-9)5-3-7/h3-6H,7H2,1-2H3;2-5H,6H2,1H3.
What are the key properties of 1-(bromomethyl)-4-methylbenzene;methyl 2-(4-methylphenyl)acetate?
1-(bromomethyl)-4-methylbenzene;methyl 2-(4-methylphenyl)acetate has a molecular weight of 349.27 g/mol, XLogP of 4.60, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-4-methylbenzene;methyl 2-(4-methylphenyl)acetate is sourced from PubChem (CID 158061256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).