Benzoyl chloride, 3,4,5-trimethoxy- (HCID 78282)

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 Å²
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: BUHYMJLFRZAFBF-UHFFFAOYSA-N
SMILES: COc1cc(cc(OC)c1OC)C(Cl)=O
LogP: 2.4 · 2.400 (est)
CAS DataBase Reference: 4521 · 4521-61-3(CAS DataBase Reference)
NIST Chemistry Reference: 3 · 3,4,5-Trimethoxybenzoyl chloride(4521-61-3)
EPA Substance Registry System: 3 · Benzoyl chloride, 3,4,5-trimethoxy- (4521-61-3)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 5 · GHS05,GHS07
Signal word: Danger
Hazard statements: 314 · H314-H335
Precautionary statements: 260 · P260-P271-P280-P303+P361+P353-P304+P340+P310-P305+P351+P338
target organs: Respiratory system
PPE: 3 · Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
Hazard Codes: C
Risk Statements: 14 · 14-34-37
Safety Statements: 26 · 26-36/37/39-45
RIDADR: 3261 · UN 3261 8/PG 2
WGK Germany: 1 · 1
F: 9 · 9-21
TSCA: TSCA listed
HazardClass: 8 · 8
PackingGroup: II
HS Code: 29189900 · 29189900
Storage Class: 8 A · 8A - Combustible corrosive hazardous materials
Hazard Classifications: 1 BSTOT · Skin Corr. 1BSTOT SE 3
REACH Registrations: Active

Safety & regulation

GHS classification

GHS Classification · 4 items

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
packing_group: II
target organs: Respiratory system
Hazard statements: H314-H335
REACH Registrations: Active
Hazard Classifications: Skin Corr. 1BSTOT SE 3
Precautionary statements: P260-P271-P280-P303+P361+P353-P304+P340+P310-P305+P351+P338

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

TROXIPIDE Capobenic acid 3,4,5-Trimethoxyaniline 3',4',5',5,6,7-Hexamethoxyflavone Trimethobenzamide 3,4,5-Trimethoxybenzamide 1-(3,4,5-Trimethoxybenzoyl)piperidine (5-nitroindazol-1-yl)-(3,4,5-trimethoxyphenyl)methanone 3,4,5-trimethoxy-N-(2-nitrophenyl)benzamide

Suppliers50 total

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

衢州润东化工有限公司0570-8789886 18892685668 · [email protected]

湖北博杰生物科技有限公司0713-2060728 15629612610

北京福源坊科技有限公司010-57903446 15869909019 · [email protected]

南通润丰石油化工有限公司66017690 19952660367 · [email protected]

Related reactions

318 records

New reaction record

HRID 6489As reactantuspto-grants-1993_09

HRID 63228As reactantuspto-grants-2016_09

HRID 63233As reactantuspto-grants-2016_09

HRID 63240As reactantuspto-grants-2016_09

HRID 70055As reactantuspto-grants-2014_09

HRID 70060As reactantuspto-grants-2014_09

HRID 70067As reactantuspto-grants-2014_09

HRID 87479As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

Linked notes

Loading…

Basic information