3-(Allyloxy)benzoic acid

• CAS: 103203-83-4
• Catalog Number: ACM103203834
• Category: Ethers
• Molecular Weight: 178.18
• Molecular Formula: C₁₀H₉NaO₅
• Synonyms: 3-ALLYLOXY-BENZOIC ACID;TIMTEC-BB SBB010624;ZERENEX E/5016819
• IUPAC Name: 3-prop-2-enoxybenzoic acid
• Canonical SMILES: C=CCOC1=CC=CC(=C1)C(=O)O
• InChI Key: ZMEBKXNYMWXFEX-UHFFFAOYSA-N
• Boiling Point: 329.4ºC at 760 mmHg
• Flash Point: 132.4ºC
• Density: 1.156g/cm³
• Exact Mass: 178.06300
• Hazard Statements: H301-H319
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• RIDADR: NONH for all modes of transport
• Symbol: GHS06

Custom Q&A

What is the IUPAC name of the compound?

The IUPAC name of the compound is 3-prop-2-enoxybenzoic acid.

What is the InChI of the compound?

The InChI of the compound is InChI=1S/C10H10O3/c1-2-6-13-9-5-3-4-8(7-9)10(11)12/h2-5,7H,1,6H2,(H,11,12).

What is the InChIKey of the compound?

The InChIKey of the compound is ZMEBKXNYMWXFEX-UHFFFAOYSA-N.

What is the canonical SMILES of the compound?

The canonical SMILES of the compound is C=CCOC1=CC=CC(=C1)C(=O)O.

What is the molecular weight of the compound?

The molecular weight of the compound is 178.18 g/mol.

What is the XLogP3 value of the compound?

The XLogP3 value of the compound is 2.7.

How many hydrogen bond donor atoms are in the compound?

The compound has 1 hydrogen bond donor atom.

How many hydrogen bond acceptor atoms are in the compound?

The compound has 3 hydrogen bond acceptor atoms.

How many rotatable bonds are in the compound?

The compound has 4 rotatable bonds.

What is the topological polar surface area of the compound?

The topological polar surface area of the compound is 46.5Ų.