1-chloro-4-phenylbenzene;methyl formate

C14H13ClO2 — CID 175142329

IUPAC1-chloro-4-phenylbenzene;methyl formate
SMILESCOC=O.Clc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C12H9Cl.C2H4O2/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;1-4-2-3/h1-9H;2H,1H3
InChIKeyXACXPUNJXXYSSB-UHFFFAOYSA-N
MW248.71 g/mol
LogP3.80
Rot. Bonds2

About 1-chloro-4-phenylbenzene;methyl formate

1-chloro-4-phenylbenzene;methyl formate (PubChem CID 175142329) has the molecular formula C14H13ClO2 and a molecular weight of 248.71 g/mol. Its IUPAC name is 1-chloro-4-phenylbenzene;methyl formate.

Molecular Properties

Compound Name1-chloro-4-phenylbenzene;methyl formate
PubChem CID175142329
Molecular FormulaC14H13ClO2
Molecular Weight248.71 g/mol
Exact Mass248.06
IUPAC Name1-chloro-4-phenylbenzene;methyl formate
SMILESCOC=O.Clc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C12H9Cl.C2H4O2/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;1-4-2-3/h1-9H;2H,1H3
InChIKeyXACXPUNJXXYSSB-UHFFFAOYSA-N
XLogP3.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.71
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,2-dichlorobenzene;methyl formate
CID 162103259
1-(bromomethyl)-4-phenylbenzene;methyl formate
CID 175072951
1-chloro-4-phenylbenzene;isocyanic acid
CID 172802258
1-chloro-4-phenylbenzene;ethanamine
CID 174641678
1-chloro-4-(4-chlorophenyl)benzene;ruthenium
CID 159976594
N-(4-chlorophenyl)-N-(4-methoxyphenyl)-4-phenylaniline
CID 20734414
ethane;methyl formate;naphthalene
CID 91128100
tert-butylbenzene;methyl formate
CID 174802474
1-chloro-4-(4-methoxyphenyl)benzene
CID 612791
anisole;1,4-dichlorobenzene
CID 175517246
1-chloro-4-(4,4-dimethyl-2-phenylcyclopenten-1-yl)benzene
CID 69123397
benzaldehyde;4-chlorobenzaldehyde;4-methylbenzaldehyde
CID 158703985

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-phenylbenzene;methyl formate?
The IUPAC name of 1-chloro-4-phenylbenzene;methyl formate (CID 175142329) is 1-chloro-4-phenylbenzene;methyl formate.
What is the SMILES notation for 1-chloro-4-phenylbenzene;methyl formate?
The canonical SMILES for 1-chloro-4-phenylbenzene;methyl formate is COC=O.Clc1ccc(-c2ccccc2)cc1.
What is the InChIKey of 1-chloro-4-phenylbenzene;methyl formate?
The InChIKey is XACXPUNJXXYSSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl.C2H4O2/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;1-4-2-3/h1-9H;2H,1H3.
What are the key properties of 1-chloro-4-phenylbenzene;methyl formate?
1-chloro-4-phenylbenzene;methyl formate has a molecular weight of 248.71 g/mol, XLogP of 3.80, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-phenylbenzene;methyl formate is sourced from PubChem (CID 175142329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).