Benzoyl chloride, 3,4,5-trimethoxy-
Basic information
- CAS
4521-61-3- Standard SMILES
COc1cc(C(=O)Cl)cc(OC)c1OC- InChIKey
BUHYMJLFRZAFBF-UHFFFAOYSA-N- Molecular formula
- C10H11ClO4
- Average molar mass
- 230.64 g/mol
- Monoisotopic mass
- 230.03458651
Names & identifiers
- Preferred name
- Benzoyl chloride, 3,4,5-trimethoxy-
- IUPAC
- 3,4,5-trimethoxybenzoyl chloride
- English name
- 3,4,5-Trimethoxybenzoyl chloride
- Molecular formula
- C10H11ClO4
- Molecular weight
- 230.64
Names & synonyms
3,4,5-Trimethoxybenzoyl chloride4521-61-3Benzoyl chloride, 3,4,5-trimethoxy-EINECS 224-851-4NSC 91023DTXSID2063507RefChem:118771DTXCID4040391224-851-4BUHYMJLFRZAFBF-UHFFFAOYSA-NTrimethylgalloyl chlorideTri-O-methylgalloyl chloride
Show more names
SKL1322AKOS BBS-000039223,4,5-trimethoxy-benzoylchloridsulfuric acid [(8R,9S,13S,14S,16R,17R)-3,16-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] ester
MFCD000006753,4,5-TrimethoxybenzoylchlorideTroxipide Impurity 2NSC-910233,4,5-Trimethoxybenzoic acid chloride3,4,5-Trimethoxybenzoic Acid Chloride; NSC 91023; Tri-O-methylgalloyl Chloride; Trimethylgalloyl ChlorideGHU78X3G8UNCIOpen2_005468
Database identifiers
- CAS
4521-61-3- PubChem CID
- 78282
- DTXSID
DTXSID2063507- UNII
- GHU78X3G8U
- EC Number
- 224-851-4
- Nikkaji
- J204F
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 44.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 207
Experimental & physicochemical properties
SpringerMaterials PropertiesNuclear quadrupole resonance spectroscopy
Physicochemical properties
- Melting point
- 81 · 81-84 °C (lit.)
- Boiling point
- 185 °C/18 · 185 °C/18 mmHg (lit.)
- Density
- 1 · 1,214 g/cm3
- refractive index
- 1.4571 · 1.4571 (estimate)
- Flash point
- 185 °C/18mm · 185°C/18mm
- storage temp.
- 2 · 2-8°C
- solubility
- soluble in Toluene
- form
- powder to crystal
- color
- White to Orange to Green
- Sensitive
- Moisture Sensitive
- BRN
- 403117 · 403117
- InChI
- 1S/C10H11ClO4/c1-13-7-4-6(10(11)12)5-8(14-2)9(7)15-3/h4-5H,1-3H3
- InChIKey
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 Classification
Danger
H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
P260, P261, P264, P271, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P319, P321, P363, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 49 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationStatus: Active Update: 15-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/24801
Hazard Classes and CategoriesSkin Corr. 1B (100%)
Safety data
- F
- 9-21
- PPE
- Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
- wgk
- 1
- tsca
- TSCA listed
- ridadr
- UN 3261 8/PG 2
- hs_code
- 29189900
- risk_code
- 14-34-37
- Signal word
- Danger
- Symbol(GHS)
- GHS05,GHS07
- hazard_code
- C
- safety_code
- 26-36/37/39-45
- hazard_class
- 8
- Storage Class
- 8A - Combustible corrosive hazardous materials
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzoyl chloride, 3,4,5-trimethoxy-: INACTIVE
Applications
Uses3,4,5-Trimethoxybenzoyl Chloride is used as a reagent in the synthesis of 2-methyl-8-(3,4,5-trimethoxybenzamido)-1,2,3,4-tetrahydroisoquinoline and its analogs which display great antihypertensive activity.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
318 records
Compound notes
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