benzene;propanoyl chloride;dihydrate

C9H15ClO3 — CID 174835832

IUPACbenzene;propanoyl chloride;dihydrate
SMILESCCC(=O)Cl.O.O.c1ccccc1
InChIInChI=1S/C6H6.C3H5ClO.2H2O/c1-2-4-6-5-3-1;1-2-3(4)5;;/h1-6H;2H2,1H3;2*1H2
InChIKeyQOHPRYRBGUUNNU-UHFFFAOYSA-N
MW206.67 g/mol
LogP1.20
Rot. Bonds1

About benzene;propanoyl chloride;dihydrate

benzene;propanoyl chloride;dihydrate (PubChem CID 174835832) has the molecular formula C9H15ClO3 and a molecular weight of 206.67 g/mol. Its IUPAC name is benzene;propanoyl chloride;dihydrate.

Molecular Properties

Compound Namebenzene;propanoyl chloride;dihydrate
PubChem CID174835832
Molecular FormulaC9H15ClO3
Molecular Weight206.67 g/mol
Exact Mass206.07
IUPAC Namebenzene;propanoyl chloride;dihydrate
SMILESCCC(=O)Cl.O.O.c1ccccc1
InChIInChI=1S/C6H6.C3H5ClO.2H2O/c1-2-4-6-5-3-1;1-2-3(4)5;;/h1-6H;2H2,1H3;2*1H2
InChIKeyQOHPRYRBGUUNNU-UHFFFAOYSA-N
XLogP1.20
TPSA80.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.67
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

phenol;propanoyl chloride
CID 174946561
fluorobenzene;propanoyl chloride
CID 161139565
propanoyl chloride;urea
CID 174974689
chloromethylbenzene;propanoyl chloride
CID 160925981
propanoyl chloride;thionyl dichloride
CID 91232879
benzene;pentan-3-one
CID 67378865
propanal;propanoyl chloride
CID 174547301
propanoic acid;hydrate
CID 57432895
benzene;hexanoyl chloride
CID 174698331
benzene;hexakis(carbonochloridic acid)
CID 23163830
propanoyl chloride;pyrrole-2,5-dione
CID 71339860
propanoic acid;trihydrate;dihydrochloride
CID 139667830

Frequently Asked Questions

What is the IUPAC name of benzene;propanoyl chloride;dihydrate?
The IUPAC name of benzene;propanoyl chloride;dihydrate (CID 174835832) is benzene;propanoyl chloride;dihydrate.
What is the SMILES notation for benzene;propanoyl chloride;dihydrate?
The canonical SMILES for benzene;propanoyl chloride;dihydrate is CCC(=O)Cl.O.O.c1ccccc1.
What is the InChIKey of benzene;propanoyl chloride;dihydrate?
The InChIKey is QOHPRYRBGUUNNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6.C3H5ClO.2H2O/c1-2-4-6-5-3-1;1-2-3(4)5;;/h1-6H;2H2,1H3;2*1H2.
What are the key properties of benzene;propanoyl chloride;dihydrate?
benzene;propanoyl chloride;dihydrate has a molecular weight of 206.67 g/mol, XLogP of 1.20, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;propanoyl chloride;dihydrate is sourced from PubChem (CID 174835832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).