4-(Ethyl-1-13C)benzoic acid

Base Information

• Chemical Name: 4-(Ethyl-1-13C)benzoic acid
• CAS No.: 286367-70-2
• Molecular Formula: C9H10 O2
• Molecular Weight: 151.18
• DSSTox Substance ID: DTXSID50583914
• Wikidata: Q82475525
• Mol file: 286367-70-2.mol

Synonyms:4-(Ethyl-1-13C)benzoic acid;286367-70-2;4-(113C)ethylbenzoic acid;SCHEMBL1330335;DTXSID50583914;4-(1-~13~C)Ethylbenzoic acid;4-(Ethyl-1-13C)benzoic acid, 99 atom % 13C;4-(Ethyl-2-13C)benzoic acid, 99 atom % 13C

Chemical Property of 4-(Ethyl-1-13C)benzoic acid

Chemical Property:

• Melting Point: 112-113 °C(lit.)
• PSA: 37.30000
• LogP: 1.94720
• XLogP3: 2.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 151.071434393
• Heavy Atom Count: 11
• Complexity: 135

Purity/Quality:

4-(ETHYL-1-13C)BENZOIC ACID 95.00% ^*data from reagent suppliers

Safty Information:

• Safety Statements: 22-24/25

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCC1=CC=C(C=C1)C(=O)O
• Isomeric SMILES: C[13CH2]C1=CC=C(C=C1)C(=O)O