Basic information
- Standard SMILES
COc1cc(OC)cc(C(=O)Cl)c1- InChIKey
FTHPLWDYWAKYCY-UHFFFAOYSA-N- Molecular formula
- C9H9ClO3
- Average molar mass
- 200.62 g/mol
- Monoisotopic mass
- 200.02402183
Names & identifiers
- Preferred name
- 3,5-Dimethoxybenzoyl chloride
- IUPAC
- 3,5-dimethoxybenzoyl chloride
- English name
- 3,5-DIMETHOXYBENZOYL CHLORIDE
- Molecular formula
- C9H9ClO3
- Molecular weight
- 200.62
Names & synonyms
3,5-Dimethoxybenzoyl chloride17213-57-9Benzoyl chloride, 3,5-dimethoxy-EINECS 241-256-5NSC 156082DTXSID80938094RefChem:91567DTXCID001366641241-256-5FTHPLWDYWAKYCY-UHFFFAOYSA-NInChI=1/C9H9ClO3/c1-12-7-3-6(9(10)11)4-8(5-7)13-2/h3-5H,1-2HMFCD00000676
Show more names
AKOS 91393TIMTEC-BB SBB009969LABOTEST-BB LTBB0007783,5-DimethoxybenzoylChloride>Benzoyl chloride, 3,5-dimethoxy-3,5-dimethoxybenzeneformylchloro3,5-Dimethoxybenzoyl chloride 97%3,5-Dimethoxybenzoyl chloride, ca. 92%
3,5-dimethoxybenzoylchloride3,5-Dimethoxybenzoic acid chloride3,5-Dimethoxybenzoyl chloride, 97%NSC-156082s11977AMY765NSC156082FT-0614642
Database identifiers
- CAS
17213-57-9- PubChem CID
- 87003
- DTXSID
DTXSID80938094- UNII
- ND675MZX88
- EC Number
- 241-256-5
- Nikkaji
- J318.178B
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 35.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 172
Physicochemical properties
- Melting point
- 43 · 43-46 °C (lit.)
- Boiling point
- 157 · 157-158 °C/16 mmHg (lit.)
- Density
- 1.2799 · 1.2799 (rough estimate)
- refractive index
- 1.523 · 1.5230 (estimate)
- Flash point
- 230 °F · >230 °F
- storage temp.
- RT, stored under nitrogen
- form
- powder to lump
- color
- White to Light yellow
- Water Solubility
- It hydrolyzes in water.
- Sensitive
- Moisture Sensitive
- BRN
- 511839 · 511839
- InChI
- InChI=1S/C9H9ClO3/c1-12-7-3-6(9(10)11)4-8(5-7)13-2/h3-5H,1-2H3
- InChIKey
- FTHPLWDYWAKYCY-UHFFFAOYSA-N
- SMILES
- C(Cl)(=O)C1=CC(OC)=CC(OC)=C1
- CAS DataBase Reference
- 17213 · 17213-57-9(CAS DataBase Reference)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 5 · GHS05
- Signal word
- Danger
- Hazard statements
- 314 · H314
- Precautionary statements
- 260 · P260-P280-P303+P361+P353-P304+P340+P310-P305+P351+P338-P363
- PPE
- 3 · Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
- Hazard Codes
- C
- Risk Statements
- 34 · 34
- Safety Statements
- 26 · 26-36/37/39-45
- RIDADR
- 3261 · UN 3261 8/PG 2
- WGK Germany
- 3 · 3
- F
- 10 · 10-19-21
- HS Code
- 2916.39 · 2916.39.7900
- HazardClass
- 8 · 8
- PackingGroup
- II
- Storage Class
- 8 A · 8A - Combustible corrosive hazardous materials
- Hazard Classifications
- 1 B · Skin Corr. 1B
Safety & regulation
GHS classification
GHS Classification
Danger
H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 44 reports by companies from 3 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesSkin Corr. 1C (100%)
Safety data
- F
- 10-19-21
- PPE
- Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
- wgk
- 3
- ridadr
- UN 3261 8/PG 2
- hs_code
- 2916.39.7900
- risk_code
- 34
- Signal word
- Danger
- Symbol(GHS)
- GHS05
- hazard_code
- C
- safety_code
- 26-36/37/39-45
- hazard_class
- 8
- Storage Class
- 8A - Combustible corrosive hazardous materials
- packing_group
- II
- Hazard statements
- H314
- Hazard Classifications
- Skin Corr. 1B
- Precautionary statements
- P260-P280-P303+P361+P353-P304+P340+P310-P305+P351+P338-P363
Chemistry & industry
Applications
Uses3,5-Dimethoxybenzoyl chloride was used to study the mechanism and kinetics of solvolysis of 3,4- and 3,5-dimethoxybenzoyl chlorides in various binary solvents. 3,5-Dimethoxybenzoyl chloride undergoes addition reaction with 4,4-dimethyl-2-pentyne in presence of AlCl3 via 1,2- methyl shift. It is used as a chemical and organic intermediate.
General Description3,5-Dimethoxybenzoyl chloride undergoes addition reaction with 4,4-dimethyl-2-pentyne in presence of AlCl3 via 1,2- methyl shift.
Upstream & downstream products
Upstream raw materials
Downstream products
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Related reactions
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