2,5-Dimethoxybenzoyl chloride

HCID 87364

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Basic information

CAS: 17918-14-8
Standard SMILES: COc1ccc(OC)c(C(=O)Cl)c1
InChIKey: YARKPRSRXZGKNI-UHFFFAOYSA-N
Molecular formula: C9H9ClO3
Average molar mass: 200.62 g/mol
Monoisotopic mass: 200.02402183

Names & identifiers

Preferred name: 2,5-Dimethoxybenzoyl chloride
IUPAC: 2,5-dimethoxybenzoyl chloride
English name: 2,5-DIMETHOXYBENZOYL CHLORIDE
Molecular formula: C9H9ClO3
Molecular weight: 200.62

Names & synonyms

2,5-Dimethoxybenzoyl chloride17918-14-8EINECS 241-863-5DTXSID00170777RefChem:82914DTXCID5093268241-863-5MFCD000163472,5-dimethoxybenzene-1-carbonyl chloride2,5-dimethoxy-benzoyl chlorideBenzoyl chloride,2,5-dimethoxy-Benzoyl chloride, 2,5-dimethoxy-

Show more names

BUTTPARK 48\04-282,5-Dimethoxybenzoic acid chloridecarbamic acid [5-[(3-nitrophenyl)thio]-4-propan-2-yl-1-prop-2-enyl-2-imidazolyl]methyl ester

2,5-DimethoxybenzoylchlorideSCHEMBL24001SBB092668AKOS005151301DB-044354NS00025899F014693

Database identifiers

CAS: 17918-14-8
PubChem CID: 87364
DTXSID: DTXSID00170777
EC Number: 241-863-5
Nikkaji: J260.796D

Properties

Computed structural properties

XLogP: 2.6
Topological polar surface area: 35.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 13
Formal charge: 0
Complexity: 184

Physicochemical properties

Melting point: 53 · 53-54 °C(Solv: ligroine (8032-32-4))
Boiling point: 179 °C/10mm · 179°C/10mm
Density: 1.224 · 1.224±0.06 g/cm3(Predicted)
CAS DataBase Reference: 17918 · 17918-14-8(CAS DataBase Reference)
Symbol(GHS): 5 · GHS05
Signal word: Danger
Hazard statements: 314 · H314
Precautionary statements: 260 · P260-P264-P280-P301+P330+P331-P303+P361+P353-P363-P304+P340-P310-P321-P305+P351+P338-P405-P501
HS Code: 2918999090 · 2918999090

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Corr. 1B (100%)

Safety data

hs_code: 2918999090
Signal word: Danger
Symbol(GHS): GHS05
Hazard statements: H314
Precautionary statements: P260-P264-P280-P301+P330+P331-P303+P361+P353-P363-P304+P340-P310-P321-P305+P351+P338-P405-P501

Chemistry & industry

Preparation methods · 1 item

PreparationAlCl3 (4.0 g, 30 mmol) was suspended in dichloromethane (30 mL). To this mixture, a solution of 1,4- dimethoxybenzene (1.38 g, 10 mmol) and triphosgene (5.94 g, 20 mmol) in dichloromethane (30 mL) was added dropwise over a period of 30 min. The resulting mixture was stirred under reflux for 7 days. It was then poured into crushed ice/ water (50 mL) and stirred with pyridine (0.5 mL) at 0 ℃ for 10 min. The layers were separated and the aqueous phase was extracted with dichloromethane (2 ×20 mL). The combined organic layers were washed with ice-cold 0.5 m HCl (30 mL) and with ice-cold water (2×10 mL), and dried over sodium sulfate. The solvent was evaporated in vacuo and the residue was purified by chromatography on silica gel, eluting with hexane/ethyl acetate (4:1→3:1→2:1→1:1), to afford 1.23 g (60%) of 2,5-dimethoxybenzoyl chloride.