Cas no 286367-70-2 (Benzoic acid,4-(ethyl-1-13C)- (9CI))
286367-70-2 structure
Product Name:Benzoic acid,4-(ethyl-1-13C)- (9CI)
CAS No:286367-70-2
MF:C9H10O2
MW:151.167157649994
CID:248588
PubChem ID:24872371
Update Time:2025-04-19
Benzoic acid,4-(ethyl-1-13C)- (9CI) Chemical and Physical Properties
Names and Identifiers
-
- Benzoic acid,4-(ethyl-1-13C)- (9CI)
- 4-ethylbenzoic acid
- 4-ETHYLBENZOIC ACID, [1-13C]
- 4-(Ethyl-1-13C)benzoic acid, 99 atom % 13C
- 4-(Ethyl-2-13C)benzoic acid, 99 atom % 13C
- 4-(Ethyl-1-13C)benzoic acid
- 4-(1-~13~C)Ethylbenzoic acid
- 4-(113C)ethylbenzoic acid
- SCHEMBL1330335
- 286367-70-2
- DTXSID50583914
-
- MDL： MFCD00083962
- Inchi： 1S/C9H10O2/c1-2-7-3-5-8(6-4-7)9(10)11/h3-6H,2H2,1H3,(H,10,11)/i2+1
- InChI Key： ZQVKTHRQIXSMGY-VQEHIDDOSA-N
- SMILES： OC(C1C=CC(=CC=1)[13CH2]C)=O
Computed Properties
- Exact Mass: 151.071434393g/mol
- Monoisotopic Mass: 151.071434393g/mol
- Isotope Atom Count: 1
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 11
- Rotatable Bond Count: 2
- Complexity: 135
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Surface Charge: 0
- Tautomer Count: 3
- XLogP3: nothing
- Topological Polar Surface Area: 37.3?2
Experimental Properties
- Color/Form: Beige solid
- Melting Point: 112-113?°C (lit.)
- Solubility: Not determined
Benzoic acid,4-(ethyl-1-13C)- (9CI) Security Information
- Hazardous Material transportation number：NONH for all modes of transport
- WGK Germany：3
- Safety Instruction： 22-24/25
Benzoic acid,4-(ethyl-1-13C)- (9CI) Related Literature
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Chao-Han Cheng,Wen-Zhen Wang,Shie-Ming Peng,I-Chia Chen Phys. Chem. Chem. Phys., 2017,19, 25471-25477
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Gloria Belén Ramírez-Rodríguez,José Manuel Delgado-López,Jaime Gómez-Morales CrystEngComm, 2013,15, 2206-2212
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Craig A. Kelly,David R. Rosseinsky Phys. Chem. Chem. Phys., 2001,3, 2086-2090
286367-70-2 (Benzoic acid,4-(ethyl-1-13C)- (9CI)) Related Products
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