Methyl 2-[(2-chloroacetyl)amino]-4,5-dimethoxybenzoate
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Basic information
- CAS
285138-76-3- Standard SMILES
COC(=O)c1cc(OC)c(OC)cc1NC(=O)CCl- InChIKey
SRNHCPUGVKCQNI-UHFFFAOYSA-N- Molecular formula
- C12H14ClNO5
- Average molar mass
- 287.69 g/mol
- Monoisotopic mass
- 287.0560502
Names & identifiers
- Preferred name
- Methyl 2-[(2-chloroacetyl)amino]-4,5-dimethoxybenzoate
- IUPAC
- methyl 2-[(2-chloroacetyl)amino]-4,5-dimethoxybenzoate
- English name
- METHYL 2-[(2-CHLOROACETYL)AMINO]-4,5-DIMETHOXYBENZOATE
- Molecular formula
- C12H14ClNO5
- Molecular weight
- 287.7
Names & synonyms
285138-76-3methyl 2-[(2-chloroacetyl)amino]-4,5-dimethoxybenzoatemethyl 2-(2-chloroacetamido)-4,5-dimethoxybenzoateCHEMBL6078297Benzoic acid,2-[(2-chloroacetyl)amino]-4,5-dimethoxy-, methyl esterBenzoic acid, 2-[(2-chloroacetyl)amino]-4,5-dimethoxy-, methyl estermethyl 2-(2-chloroacetylamino)-4,5-dimethoxybenzoateMFCD01566312DTXSID30353076KLA13876BDBM50653734SBB041702
Show more names
ASISCHEM C34527AKOS BBS-00005415AKOS USSH-4110490
STK203728AKOS000270317CS-0328136ST50132566methyl 2-[(chloroacetyl)amino]-4,5-dimethoxybenzoatemethyl 2-[(2-chloroacetyl)amino]-4,5-dimethoxy-benzoateMethyl 2-[(chloroacetyl)amino]-4,5-dimethoxybenzoate, AldrichCPR
Database identifiers
- CAS
285138-76-3- PubChem CID
- 736622
- DTXSID
DTXSID30353076- ChEMBL
CHEMBL6078297
Properties
Computed structural propertiesFilling in
- XLogP
- 2.1
- Topological polar surface area
- 73.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 6
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 325
Physicochemical properties
- Boiling point
- 473.1 · 473.1±45.0 °C(Predicted)
- Density
- 1.308 · 1.308±0.06 g/cm3(Predicted)
- pka
- 11.23 · 11.23±0.70(Predicted)
- form
- solid
- InChI
- 1S/C12H14ClNO5/c1-17-9-4-7(12(16)19-3)8(5-10(9)18-2)14-11(15)6-13/h4-5H,6H2,1-3H3,(H,14,15)
- InChIKey
- SRNHCPUGVKCQNI-UHFFFAOYSA-N
- SMILES
- ClCC(=O)Nc1c(cc(c(c1)OC)OC)C(=O)OC
- UNSPSC Code
- 12352200 · 12352200
- NACRES
- 21 · NA.21
- WGK Germany
- 3 · 3
- Storage Class
- 11 · 11 - Combustible Solids
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- 3
- Storage Class
- 11 - Combustible Solids
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Related reactions
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Compound notes
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