m-Tolyl isocyanate
PubChem CID: 69303
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| Compound Synonyms | m-Tolyl isocyanate, 621-29-4, 1-Isocyanato-3-methylbenzene, Meta-Tolyl Isocyanate, Benzene, 1-isocyanato-3-methyl-, 3-Methylphenyl isocyanate, m-Isocyanatotoluene, m-Tolylisocyanate, 3-Tolyl isocyanate, m-Methylphenyl isocyanate, QR6QV3EC23, EINECS 210-676-0, MFCD00002021, Isocyanic Acid m-Tolyl Ester, AI3-28254, DTXSID9060732, EC 210-676-0, 1-isocyanato-3-methyl-benzene, 3-methylphenylisocyanate, 3-tolylisocyanate, m-toluyl isocyanate, 3-methylphenyl-isocyanate, 5-methylphenyl isocyanate, 3-methyl phenyl isocyanate, m-Tolyl isocyanate, 99%, UNII-QR6QV3EC23, SCHEMBL59246, Isocyanic acid, m-tolyl ester, 1-isocya-nato-3-methylbenzene, 1-isocyanato-3-methyl benzene, 1-isocyanato-3-methylben-zene, 1-Isocyanato-3-methylbenzene #, DTXCID9043227, CPPGZWWUPFWALU-UHFFFAOYSA-, ALBB-020889, STL299673, AKOS000120748, AS-13514, DB-032162, A8593, NS00020856, T0721, EN300-20949, E78228, InChI=1/C8H7NO/c1-7-3-2-4-8(5-7)9-6-10/h2-5H,1H3, 210-676-0 |
|---|---|
| Topological Polar Surface Area | 29.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 10.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 149.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-isocyanato-3-methylbenzene |
| Prediction Hob | 1.0 |
| Xlogp | 3.5 |
| Molecular Formula | C8H7NO |
| Prediction Swissadme | 0.0 |
| Inchi Key | CPPGZWWUPFWALU-UHFFFAOYSA-N |
| Fcsp3 | 0.125 |
| Logs | -3.775 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.253 |
| Compound Name | m-Tolyl isocyanate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 133.053 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 133.053 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 133.15 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.85793 |
| Inchi | InChI=1S/C8H7NO/c1-7-3-2-4-8(5-7)9-6-10/h2-5H,1H3 |
| Smiles | CC1=CC(=CC=C1)N=C=O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Syzygium Aromaticum (Plant) Rel Props:Source_db:cmaup_ingredients