acetic acid;benzene;chloroform

C9H11Cl3O2 — CID 161093060

IUPACacetic acid;benzene;chloroform
SMILESCC(=O)O.ClC(Cl)Cl.c1ccccc1
InChIInChI=1S/C6H6.C2H4O2.CHCl3/c1-2-4-6-5-3-1;1-2(3)4;2-1(3)4/h1-6H;1H3,(H,3,4);1H
InChIKeyUHKXQUPVCNAHOT-UHFFFAOYSA-N
MW257.54 g/mol
LogP3.76
Rot. Bonds

About acetic acid;benzene;chloroform

acetic acid;benzene;chloroform (PubChem CID 161093060) has the molecular formula C9H11Cl3O2 and a molecular weight of 257.54 g/mol. Its IUPAC name is acetic acid;benzene;chloroform.

Molecular Properties

Compound Nameacetic acid;benzene;chloroform
PubChem CID161093060
Molecular FormulaC9H11Cl3O2
Molecular Weight257.54 g/mol
Exact Mass255.98
IUPAC Nameacetic acid;benzene;chloroform
SMILESCC(=O)O.ClC(Cl)Cl.c1ccccc1
InChIInChI=1S/C6H6.C2H4O2.CHCl3/c1-2-4-6-5-3-1;1-2(3)4;2-1(3)4/h1-6H;1H3,(H,3,4);1H
InChIKeyUHKXQUPVCNAHOT-UHFFFAOYSA-N
XLogP3.76
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.54
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

acetic acid;benzene;ethene
CID 70594790
benzene;chloroform
CID 22101329
acetic acid
CID 158444727
acetic acid;methanetriol
CID 174483633
benzene;propan-2-one;hydrate
CID 68819625
acetic acid;cadmium
CID 2514
acetic acid;carbonic acid
CID 157418112
acetic acid;azane
CID 173340275
Tin(II)acetate
CID 87063833
acetic acid;decahydrate
CID 163997764
acetic acid;ethane
CID 173226324
acetic acid;ethane
CID 173070051

Frequently Asked Questions

What is the IUPAC name of acetic acid;benzene;chloroform?
The IUPAC name of acetic acid;benzene;chloroform (CID 161093060) is acetic acid;benzene;chloroform.
What is the SMILES notation for acetic acid;benzene;chloroform?
The canonical SMILES for acetic acid;benzene;chloroform is CC(=O)O.ClC(Cl)Cl.c1ccccc1.
What is the InChIKey of acetic acid;benzene;chloroform?
The InChIKey is UHKXQUPVCNAHOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6.C2H4O2.CHCl3/c1-2-4-6-5-3-1;1-2(3)4;2-1(3)4/h1-6H;1H3,(H,3,4);1H.
What are the key properties of acetic acid;benzene;chloroform?
acetic acid;benzene;chloroform has a molecular weight of 257.54 g/mol, XLogP of 3.76, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;benzene;chloroform is sourced from PubChem (CID 161093060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).