4-chloro-3-methoxybenzaldehyde

C8H7ClO2 — CID 12909725

IUPAC4-chloro-3-methoxybenzaldehyde
SMILESCOc1cc(C=O)ccc1Cl
InChIInChI=1S/C8H7ClO2/c1-11-8-4-6(5-10)2-3-7(8)9/h2-5H,1H3
InChIKeyBZCOHGUBYSDFET-UHFFFAOYSA-N
MW170.59 g/mol
LogP2.16
Rot. Bonds2

About 4-chloro-3-methoxybenzaldehyde

4-chloro-3-methoxybenzaldehyde (PubChem CID 12909725) has the molecular formula C8H7ClO2 and a molecular weight of 170.59 g/mol. Its IUPAC name is 4-chloro-3-methoxybenzaldehyde.

Molecular Properties

Compound Name4-chloro-3-methoxybenzaldehyde
PubChem CID12909725
Molecular FormulaC8H7ClO2
Molecular Weight170.59 g/mol
Exact Mass170.01
IUPAC Name4-chloro-3-methoxybenzaldehyde
SMILESCOc1cc(C=O)ccc1Cl
InChIInChI=1S/C8H7ClO2/c1-11-8-4-6(5-10)2-3-7(8)9/h2-5H,1H3
InChIKeyBZCOHGUBYSDFET-UHFFFAOYSA-N
XLogP2.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.59
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-methoxybenzaldehyde?
The IUPAC name of 4-chloro-3-methoxybenzaldehyde (CID 12909725) is 4-chloro-3-methoxybenzaldehyde.
What is the SMILES notation for 4-chloro-3-methoxybenzaldehyde?
The canonical SMILES for 4-chloro-3-methoxybenzaldehyde is COc1cc(C=O)ccc1Cl.
What is the InChIKey of 4-chloro-3-methoxybenzaldehyde?
The InChIKey is BZCOHGUBYSDFET-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClO2/c1-11-8-4-6(5-10)2-3-7(8)9/h2-5H,1H3.
What are the key properties of 4-chloro-3-methoxybenzaldehyde?
4-chloro-3-methoxybenzaldehyde has a molecular weight of 170.59 g/mol, XLogP of 2.16, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-methoxybenzaldehyde is sourced from PubChem (CID 12909725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).