1,2,3-tribromo-4-(3-bromophenoxy)benzene

C12H6Br4O — CID 22833475

IUPAC1,2,3-tribromo-4-(3-bromophenoxy)benzene
SMILESBrc1cccc(Oc2ccc(Br)c(Br)c2Br)c1
InChIInChI=1S/C12H6Br4O/c13-7-2-1-3-8(6-7)17-10-5-4-9(14)11(15)12(10)16/h1-6H
InChIKeyVIHUMJGEWQPWOT-UHFFFAOYSA-N
MW485.80 g/mol
LogP6.53
Rot. Bonds2

About 1,2,3-tribromo-4-(3-bromophenoxy)benzene

1,2,3-tribromo-4-(3-bromophenoxy)benzene (PubChem CID 22833475) has the molecular formula C12H6Br4O and a molecular weight of 485.80 g/mol. Its IUPAC name is 1,2,3-tribromo-4-(3-bromophenoxy)benzene.

Molecular Properties

Compound Name1,2,3-tribromo-4-(3-bromophenoxy)benzene
PubChem CID22833475
Molecular FormulaC12H6Br4O
Molecular Weight485.80 g/mol
Exact Mass481.72
IUPAC Name1,2,3-tribromo-4-(3-bromophenoxy)benzene
SMILESBrc1cccc(Oc2ccc(Br)c(Br)c2Br)c1
InChIInChI=1S/C12H6Br4O/c13-7-2-1-3-8(6-7)17-10-5-4-9(14)11(15)12(10)16/h1-6H
InChIKeyVIHUMJGEWQPWOT-UHFFFAOYSA-N
XLogP6.53
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.80
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

Decabromodiphenyl ether
CID 14410
4-Bromodiphenyl Ether
CID 7565
Bde 47
CID 95170
Pentabromodiphenyl ethers
CID 36159
Bde 153
CID 155166
4,4'-Dibromodiphenyl ether
CID 16305
1,2-Bis(2,4,6-tribromophenoxy)ethane
CID 37840
2,2',3,3',4,4',5,5',6-Nonabromodiphenyl ether
CID 45472
2,4,4'-Tribromodiphenyl ether
CID 12110098
Octabromodiphenyl ethers
CID 6537506
Bde 100
CID 154083
2,2',4,4',5,6'-Hexabromodiphenyl ether
CID 15509898

Frequently Asked Questions

What is the IUPAC name of 1,2,3-tribromo-4-(3-bromophenoxy)benzene?
The IUPAC name of 1,2,3-tribromo-4-(3-bromophenoxy)benzene (CID 22833475) is 1,2,3-tribromo-4-(3-bromophenoxy)benzene.
What is the SMILES notation for 1,2,3-tribromo-4-(3-bromophenoxy)benzene?
The canonical SMILES for 1,2,3-tribromo-4-(3-bromophenoxy)benzene is Brc1cccc(Oc2ccc(Br)c(Br)c2Br)c1.
What is the InChIKey of 1,2,3-tribromo-4-(3-bromophenoxy)benzene?
The InChIKey is VIHUMJGEWQPWOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6Br4O/c13-7-2-1-3-8(6-7)17-10-5-4-9(14)11(15)12(10)16/h1-6H.
What are the key properties of 1,2,3-tribromo-4-(3-bromophenoxy)benzene?
1,2,3-tribromo-4-(3-bromophenoxy)benzene has a molecular weight of 485.80 g/mol, XLogP of 6.53, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-tribromo-4-(3-bromophenoxy)benzene is sourced from PubChem (CID 22833475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).