Cas no 29505-13-3 (1,2-Benzisoxazole,3,6-dimethyl-)
29505-13-3 structure
Product Name:1,2-Benzisoxazole,3,6-dimethyl-
CAS No:29505-13-3
MF:C9H9NO
MW:147.173862218857
CID:240432
PubChem ID:12411320
Update Time:2025-04-19
1,2-Benzisoxazole,3,6-dimethyl- Chemical and Physical Properties
Names and Identifiers
-
- 1,2-Benzisoxazole,3,6-dimethyl-
- 2-amino-3,6-dimethyl-benzoic acid,methyl ester
- 3,6-Dimethyl-1,2-benzisoxazol
- 3,6-dimethyl-1,2-benzisoxazole
- 3,6-Dimethyl-2,1-benzisoxazol
- 3,6-Dimethylanthranilsaeure-methylester
- 3,6-dimethylbenzisoxazole
- methyl 2-amino-3,6-dimethyl benzoate
- Methyl-3.6-dimethyl-2-aminobenzoat
- SCHEMBL4399692
- AKOS006286375
- 1,2-Benzisoxazole, 3,6-dimethyl-
- 3,6-Dimethylbenzo[d]isoxazole
- FT-0692028
- 29505-13-3
- 3,6-dimethyl-1,2-benzoxazole
-
- Inchi： 1S/C9H9NO/c1-6-3-4-8-7(2)10-11-9(8)5-6/h3-5H,1-2H3
- InChI Key： HKNZBOPOGJYIIO-UHFFFAOYSA-N
- SMILES： O1C2C=C(C)C=CC=2C(C)=N1
Computed Properties
- Exact Mass: 147.06800
- Monoisotopic Mass: 147.068413911g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 11
- Rotatable Bond Count: 0
- Complexity: 149
- 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
- XLogP3: 2.5
- Topological Polar Surface Area: 26?2
Experimental Properties
- PSA: 26.03000
- LogP: 2.44460
1,2-Benzisoxazole,3,6-dimethyl- Related Literature
-
Kaiyuan Huang,Wangkang Qiu,Meilian Ou,Xiaorui Liu,Zenan Liao,Sheng Chu RSC Adv., 2020,10, 18824-18829
-
Quan Xiang,Yiqin Chen,Zhiqin Li,Kaixi Bi,Guanhua Zhang,Huigao Duan Nanoscale, 2016,8, 19541-19550
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Jingquan Liu,Huiyun Liu,Zhongfan Jia,Volga Bulmus,Thomas P. Davis Chem. Commun., 2008, 6582-6584
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