Cas no 127451-01-8 (Benzonitrile,2-methyl-3-(1-methylethyl)-)
127451-01-8 structure
Product Name:Benzonitrile,2-methyl-3-(1-methylethyl)-
CAS No:127451-01-8
MF:C11H13N
MW:159.227622747421
CID:103155
PubChem ID:15107625
Update Time:2025-04-18
Benzonitrile,2-methyl-3-(1-methylethyl)- Chemical and Physical Properties
Names and Identifiers
-
- Benzonitrile,2-methyl-3-(1-methylethyl)-
- Benzonitrile, 2-methyl-3-(1-methylethyl)- (9CI)
- 3-Isopropyl-2-methylbenzonitrile
- 127451-01-8
- GS2724
- SCHEMBL10304818
- 2-methyl-3-propan-2-ylbenzonitrile
-
- Inchi： 1S/C11H13N/c1-8(2)11-6-4-5-10(7-12)9(11)3/h4-6,8H,1-3H3
- InChI Key： GIHWPJUNJCVENC-UHFFFAOYSA-N
- SMILES： N#CC1=CC=CC(=C1C)C(C)C
Computed Properties
- Exact Mass: 159.10489
- Monoisotopic Mass: 159.104799419g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 15
- Rotatable Bond Count: 0
- Complexity: 203
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 3
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Surface Charge: 0
- Tautomer Count: nothing
- XLogP3: nothing
- Topological Polar Surface Area: 23.8?2
Experimental Properties
- PSA: 23.79
Benzonitrile,2-methyl-3-(1-methylethyl)- Related Literature
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Weili Dai,Guangjun Wu,Michael Hunger Chem. Commun., 2015,51, 13779-13782
-
Dhirendra K. Chaudhary,Pramendra Kumar,Lokendra Kumar RSC Adv., 2016,6, 94731-94738
-
Qiao Song,Angela Bamesberger,Lingyun Yang,Haley Houtwed,Haishi Cao Analyst, 2014,139, 3588-3592
-
Shun-Ze Zhan,Mian Li,Xiao-Ping Zhou,Dan Li,Seik Weng Ng RSC Adv., 2011,1, 1457-1459
-
Joo Chuan Yeo,Kenry Lab Chip, 2016,16, 4082-4090
127451-01-8 (Benzonitrile,2-methyl-3-(1-methylethyl)-) Related Products
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