Basic information
- CAS
3086-62-2- Standard SMILES
COc1cc(C(N)=O)cc(OC)c1OC- InChIKey
GGNMTJKRHHLJHH-UHFFFAOYSA-N- Molecular formula
- C10H13NO4
- Average molar mass
- 211.21 g/mol
- Monoisotopic mass
- 211.0844579
Names & identifiers
- Preferred name
- 3,4,5-Trimethoxybenzamide
- IUPAC
- 3,4,5-trimethoxybenzamide
- English name
- 3,4,5-Trimethoxybenzamide
- Molecular formula
- C10H13NO4
- Molecular weight
- 211.21
Names & synonyms
3,4,5-Trimethoxybenzamide3086-62-2BENZAMIDE, 3,4,5-TRIMETHOXY-Y8L1O54TASNSC-16947DTXSID5062841RefChem:90932DTXCID3038272221-406-6Troxipide Impurity 3MFCD00017129EINECS 221-406-6
Show more names
TriMethoxybenzaMideTroxipide Impurity 13,4,5-trimethoxy-benzamid3,4,5-triMethoxybenzoicaMide3,4,5-Trimethoxybenzamide >Benzamide, 3,4,5-trimethoxy-http://www.shshiji.coM/ProductInfo.aspxPID=11479
NSC 16947BRN 2697325AI3-23424NSC169473,5-TrimethoxybenzamideCBMicro_005198UNII-Y8L1O54TASOprea1_322420
Database identifiers
- CAS
3086-62-2- PubChem CID
- 18334
- DTXSID
DTXSID5062841- ChEMBL
CHEMBL2252115- UNII
- Y8L1O54TAS
- EC Number
- 221-406-6
- Nikkaji
- J54.846D
Properties
Computed structural properties
- XLogP
- 0.7
- Topological polar surface area
- 70.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 207
Experimental & physicochemical properties
Endocrine DisruptorsPotential endocrine disrupting compound
Physicochemical properties
- Melting point
- 179 · 179-184 °C(lit.)
- Boiling point
- 350.89 °C · 350.89°C (rough estimate)
- Density
- 1.2545 · 1.2545 (rough estimate)
- refractive index
- 1.515 · 1.5150 (estimate)
- storage temp.
- 2 · Storage temp. 2-8°C
- pka
- 15.95 · 15.95±0.50(Predicted)
- Appearance
- White to off-white Solid
- BRN
- 2697325 · 2697325
- InChI
- InChI=1S/C10H13NO4/c1-13-7-4-6(10(11)12)5-8(14-2)9(7)15-3/h4-5H,1-3H3,(H2,11,12)
- InChIKey
- GGNMTJKRHHLJHH-UHFFFAOYSA-N
- SMILES
- C(N)(=O)C1=CC(OC)=C(OC)C(OC)=C1
- CAS DataBase Reference
- 3086 · 3086-62-2(CAS DataBase Reference)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS ClassificationNot Classified
Hazard information
Hazard Classes and CategoriesNot Classified
Safety data
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- CV6125000
- hs_code
- 29242990
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 22-24/25
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P233-P260-P261-P264-P271-P280-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P332+P313-P337+P313-P340-P362-P403-P403+P233-P405-P501
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzamide, 3,4,5-trimethoxy-: INACTIVE
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
9 records
Compound notes
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