| CAS Number | 651734-52-0 |
| Catalog Number | AG00IBGQ(AGN-PC-01W44I) |
| Chemical Name | 4-(Benzylamino)-3,5-difluoro-2,6-dimethoxybenzoic acid |
| IUPAC Name | 4-(benzylamino)-3,5-difluoro-2,6-dimethoxybenzoic acid |
| InChI | InChI=1S/C16H15F2NO4/c1-22-14-10(16(20)21)15(23-2)12(18)13(11(14)17)19-8-9-6-4-3-5-7-9/h3-7,19H,8H2,1-2H3,(H,20,21) |
| InChI Key | WJARTJXTFKFRFB-UHFFFAOYSA-N |
| MDL Number | MFCD29047016 |
| Molecular Formula | C16H15F2NO4 |
| Molecular Weight | 323.2914 |
| SMILES | COC1=C(F)C(NCC2=CC=CC=C2)=C(F)C(OC)=C1C(O)=O |
| Synonyms | 4-(benzylamino)-3,5-difluoro-2,6-dimethoxybenzoic acid,
651734-52-0,
AK175005,
Benzoic acid, 3,5-difluoro-2,6-dimethoxy-4-[(phenylmethyl)amino]-,
SCHEMBL4405351,
CTK1J8615,
DTXSID70593838,
WJARTJXTFKFRFB-UHFFFAOYSA-N,
MFCD29047016,
ZINC90515741,
AKOS025402607,
DS-8923,
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| Complexity | 374 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 323.097g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 23 |
| Hydrogen Bond Acceptor Count | 7 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 323.296g/mol |
| Monoisotopic Mass | 323.097g/mol |
| Rotatable Bond Count | 6 |
| Topological Polar Surface Area | 67.8A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.1 |
GHS Hazard and Precautionary Statements
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Hazard Class
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Hazard statements
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H302
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Packing Group
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Precautionary statements
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P280-P305+P351+P338
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UN Code
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Certificate of Analysis
Lot Number