1-Chloro-3-(4'-nitro-4-biphenylyl)-butan-3-ol

HCID 21396488

Notes Reactions

Substructure search Find similar structures

Basic information

Standard SMILES: CC(O)(CCCl)c1ccc(-c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: SVHVOPLCIPZUCK-UHFFFAOYSA-N
Molecular formula: C16H16ClNO3
Average molar mass: 305.75 g/mol

Names & identifiers

Preferred name: 1-Chloro-3-(4'-nitro-4-biphenylyl)-butan-3-ol
IUPAC: 4-chloro-2-[4-(4-nitrophenyl)phenyl]butan-2-ol

Names & synonyms

SCHEMBL11690787SVHVOPLCIPZUCK-UHFFFAOYSA-N1-chloro-3-(4'-nitro-4-biphenylyl)-butan-3-ol

Database identifiers

PubChem CID: 21396488

Properties

Computed structural properties

XLogP: 3.7
Topological polar surface area: 66.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 4
Heavy atoms: 21
Formal charge: 0
Complexity: 344

Experimental & physicochemical properties

Exact Mass305.0818711 Da

Molecular Weight305.75 g/mol

Monoisotopic Mass305.0818711 Da

Compound Is CanonicalizedYes

Related reactions

2 records

New reaction record

HRID 204261As reactantTraining data from https://doi.org/10.1039/C8SC04228D (6/10)

HRID 1439769As reactantuspto-grants-1977_11

Compound notes

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