1,4-bis(bromomethyl)benzene;methyl formate

C10H12Br2O2 — CID 174958128

IUPAC1,4-bis(bromomethyl)benzene;methyl formate
SMILESBrCc1ccc(CBr)cc1.COC=O
InChIInChI=1S/C8H8Br2.C2H4O2/c9-5-7-1-2-8(6-10)4-3-7;1-4-2-3/h1-4H,5-6H2;2H,1H3
InChIKeyRTXQOSTVCAUYTB-UHFFFAOYSA-N
MW324.01 g/mol
LogP3.27
Rot. Bonds3

About 1,4-bis(bromomethyl)benzene;methyl formate

1,4-bis(bromomethyl)benzene;methyl formate (PubChem CID 174958128) has the molecular formula C10H12Br2O2 and a molecular weight of 324.01 g/mol. Its IUPAC name is 1,4-bis(bromomethyl)benzene;methyl formate.

Molecular Properties

Compound Name1,4-bis(bromomethyl)benzene;methyl formate
PubChem CID174958128
Molecular FormulaC10H12Br2O2
Molecular Weight324.01 g/mol
Exact Mass321.92
IUPAC Name1,4-bis(bromomethyl)benzene;methyl formate
SMILESBrCc1ccc(CBr)cc1.COC=O
InChIInChI=1S/C8H8Br2.C2H4O2/c9-5-7-1-2-8(6-10)4-3-7;1-4-2-3/h1-4H,5-6H2;2H,1H3
InChIKeyRTXQOSTVCAUYTB-UHFFFAOYSA-N
XLogP3.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.01
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

bromomethylbenzene;methyl formate
CID 170165460
1-(bromomethyl)-4-phenylbenzene;methyl formate
CID 175072951
bromomethylbenzene;ethyl formate
CID 160682480
methyl 3-[4-(bromomethyl)phenyl]propanoate
CID 54283580
bromomethylbenzene;1-(bromomethyl)-4-methoxybenzene
CID 70390972
1-(bromomethyl)-4-dimethylphosphoryloxybenzene
CID 162183478
methane;methyl formate
CID 162150401
ethane;2-[4-(2-oxoethyl)phenyl]acetaldehyde
CID 90946532
1-(bromomethyl)-4-methylbenzene;methyl 2-(4-methylphenyl)acetate
CID 158061256
1-(bromomethyl)-4-(4-methoxybutoxy)benzene
CID 102137908
1-(bromomethyl)-4-(1,1-dimethoxy-2,2-dimethylpropyl)benzene
CID 13274605
methyl formate;(4-methylphenyl)methyl acetate
CID 143607807

Frequently Asked Questions

What is the IUPAC name of 1,4-bis(bromomethyl)benzene;methyl formate?
The IUPAC name of 1,4-bis(bromomethyl)benzene;methyl formate (CID 174958128) is 1,4-bis(bromomethyl)benzene;methyl formate.
What is the SMILES notation for 1,4-bis(bromomethyl)benzene;methyl formate?
The canonical SMILES for 1,4-bis(bromomethyl)benzene;methyl formate is BrCc1ccc(CBr)cc1.COC=O.
What is the InChIKey of 1,4-bis(bromomethyl)benzene;methyl formate?
The InChIKey is RTXQOSTVCAUYTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8Br2.C2H4O2/c9-5-7-1-2-8(6-10)4-3-7;1-4-2-3/h1-4H,5-6H2;2H,1H3.
What are the key properties of 1,4-bis(bromomethyl)benzene;methyl formate?
1,4-bis(bromomethyl)benzene;methyl formate has a molecular weight of 324.01 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(bromomethyl)benzene;methyl formate is sourced from PubChem (CID 174958128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).