| CAS Number | 35781-36-3 |
| Catalog Number | AG019Z3M |
| Chemical Name | 1-(4-Methyl-3-nitrophenyl)ethan-1-ol |
| IUPAC Name | 1-(4-methyl-3-nitrophenyl)ethanol |
| InChI | InChI=1S/C9H11NO3/c1-6-3-4-8(7(2)11)5-9(6)10(12)13/h3-5,7,11H,1-2H3 |
| InChI Key | AFEJLWMIIDXXMN-UHFFFAOYSA-N |
| MDL Number | MFCD12183777 |
| Molecular Formula | C9H11NO3 |
| Molecular Weight | 181.1885 |
| SMILES | CC(C1=CC([N+]([O-])=O)=C(C)C=C1)O |
| Synonyms | 1-(4-methyl-3-nitrophenyl)ethan-1-ol,
35781-36-3,
SCHEMBL4434685,
AFEJLWMIIDXXMN-UHFFFAOYSA-N,
1-(4-methyl-3-nitrophenyl)ethanol,
AKOS009541031,
MCULE-9531384409,
NE23357,
Z1381260339,
(1S)-1-(4-methyl-3-nitrophenyl)ethan-1-ol,
(1R)-1-(4-methyl-3-nitrophenyl)ethan-1-ol,
1344931-13-0,
1344927-61-2,
|
| Complexity | 190 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 181.074g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 181.191g/mol |
| Monoisotopic Mass | 181.074g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 66A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.6 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number