4-[3-chloro-4-(chloromethyl)phenoxy]benzonitrile

C14H9Cl2NO — CID 114064507

IUPAC4-[3-chloro-4-(chloromethyl)phenoxy]benzonitrile
SMILESN#Cc1ccc(Oc2ccc(CCl)c(Cl)c2)cc1
InChIInChI=1S/C14H9Cl2NO/c15-8-11-3-6-13(7-14(11)16)18-12-4-1-10(9-17)2-5-12/h1-7H,8H2
InChIKeyCAHXXHBNMAPYJM-UHFFFAOYSA-N
MW278.14 g/mol
LogP4.74
Rot. Bonds3

About 4-[3-chloro-4-(chloromethyl)phenoxy]benzonitrile

4-[3-chloro-4-(chloromethyl)phenoxy]benzonitrile (PubChem CID 114064507) has the molecular formula C14H9Cl2NO and a molecular weight of 278.14 g/mol. Its IUPAC name is 4-[3-chloro-4-(chloromethyl)phenoxy]benzonitrile.

Molecular Properties

Compound Name4-[3-chloro-4-(chloromethyl)phenoxy]benzonitrile
PubChem CID114064507
Molecular FormulaC14H9Cl2NO
Molecular Weight278.14 g/mol
Exact Mass277.01
IUPAC Name4-[3-chloro-4-(chloromethyl)phenoxy]benzonitrile
SMILESN#Cc1ccc(Oc2ccc(CCl)c(Cl)c2)cc1
InChIInChI=1S/C14H9Cl2NO/c15-8-11-3-6-13(7-14(11)16)18-12-4-1-10(9-17)2-5-12/h1-7H,8H2
InChIKeyCAHXXHBNMAPYJM-UHFFFAOYSA-N
XLogP4.74
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.14
LogP ≤ 54.74
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

[2-(chloromethyl)-4-(4-cyanophenoxy)phenyl]boronic acid
CID 155775187
4-(4-chloro-3-iodophenoxy)benzonitrile
CID 59601645
4-(3-chloro-4-methylsulfanylphenoxy)benzonitrile
CID 66844095
argon;4-(4-chlorophenoxy)benzonitrile
CID 158538207
4-[3-(4-cyanophenoxy)-4-ethylphenoxy]benzonitrile
CID 19038454
4-[5-chloro-2-(hydroxymethyl)phenoxy]benzonitrile
CID 114846043
4-[4-(bromomethyl)-3-chlorophenoxy]-2-chlorobenzonitrile
CID 66697120
3,4-bis(chloromethyl)benzonitrile
CID 154362906
2-chloro-1-(chloromethyl)-4-(3-ethylphenoxy)benzene
CID 114064490
4-[3-(hydroxymethyl)-4-iodophenoxy]benzonitrile
CID 165180431
4-[3-(chloromethyl)quinolin-2-yl]oxybenzonitrile
CID 28964839
4-[3-chloro-5-fluoro-4-(trifluoromethyl)phenoxy]benzonitrile
CID 140975826

Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-4-(chloromethyl)phenoxy]benzonitrile?
The IUPAC name of 4-[3-chloro-4-(chloromethyl)phenoxy]benzonitrile (CID 114064507) is 4-[3-chloro-4-(chloromethyl)phenoxy]benzonitrile.
What is the SMILES notation for 4-[3-chloro-4-(chloromethyl)phenoxy]benzonitrile?
The canonical SMILES for 4-[3-chloro-4-(chloromethyl)phenoxy]benzonitrile is N#Cc1ccc(Oc2ccc(CCl)c(Cl)c2)cc1.
What is the InChIKey of 4-[3-chloro-4-(chloromethyl)phenoxy]benzonitrile?
The InChIKey is CAHXXHBNMAPYJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl2NO/c15-8-11-3-6-13(7-14(11)16)18-12-4-1-10(9-17)2-5-12/h1-7H,8H2.
What are the key properties of 4-[3-chloro-4-(chloromethyl)phenoxy]benzonitrile?
4-[3-chloro-4-(chloromethyl)phenoxy]benzonitrile has a molecular weight of 278.14 g/mol, XLogP of 4.74, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-4-(chloromethyl)phenoxy]benzonitrile is sourced from PubChem (CID 114064507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).