CAS 7051-16-3 1-Chloro-3,5-dimethoxybenzene (HCID 81502)

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Basic information

CAS: 7051-16-3
Standard SMILES: COc1cc(Cl)cc(OC)c1
InChIKey: WQHNWJBSROXROL-UHFFFAOYSA-N
Molecular formula: C8H9ClO2
Average molar mass: 172.61 g/mol
Monoisotopic mass: 172.02910721

Names & identifiers

Preferred name: 1-Chloro-3,5-dimethoxybenzene
IUPAC: 1-chloro-3,5-dimethoxybenzene
English name: 5-Chloro-1,3-dimethoxybenzene
Molecular formula: C8H9ClO2
Molecular weight: 172.61

Names & synonyms

1-Chloro-3,5-dimethoxybenzene5-Chloro-1,3-dimethoxybenzene5-Chlororesorcinol dimethyl ether3,5-DimethoxychlorobenzeneBenzene, 1-chloro-3,5-dimethoxy-NSC 220095EINECS 230-330-2BRN 2327304WQHNWJBSROXROL-UHFFFAOYSA-DTXSID802207844-06-00-05684 (Beilstein Handbook Reference)RefChem:75372

Show more names

5-ChNCS 220095oro-3,5-dimethoxybenzenePhloroglucinol Impurity 35Phloroglucinol Impurity 553,5-dimethoxychlorobenzenen3,5-Dimethoxyphenyl chloride

DTXCID10143275230-330-2InChI=1/C8H9ClO2/c1-10-7-3-6(9)4-8(5-7)11-2/h3-5H,1-2H3WQHNWJBSROXROL-UHFFFAOYSA-N7051-16-3MFCD000083821-Chloro-3,5-dimethoxy-benzene1,3-dimethoxy-5-chlorobenzene

Database identifiers

CAS: 7051-16-3
PubChem CID: 81502
DTXSID: DTXSID80220784
UNII: GA9MV2ME3L
EC Number: 230-330-2
Nikkaji: J54.871E

Properties

Computed structural properties

XLogP: 3.1
Topological polar surface area: 18.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 11
Formal charge: 0
Complexity: 107

Experimental & physicochemical properties

SpringerMaterials PropertiesChemical shift

Physicochemical properties

Melting point: 34 · 34-36 °C (lit.)
Boiling point: 82 · 82-83°C 0,6mm
Density: 1.191 · 1.1910 (rough estimate)
refractive index: 1.51 · 1.5100 (estimate)
Flash point: 234 °F · 234 °F
storage temp.: Sealed in dry,Room Temperature
solubility: almost transparency in Methanol
form: Crystalline Powder
color: White to yellow or pink
BRN: 2327304 · 2327304
InChI: 1S/C8H9ClO2/c1-10-7-3-6(9)4-8(5-7)11-2/h3-5H,1-2H3
InChIKey: WQHNWJBSROXROL-UHFFFAOYSA-N
SMILES: COc1cc(Cl)cc(OC)c1

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 46 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

PPE: Eyeshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
rtecs: CZ0320000
hs_code: 29093090
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-37/39
Storage Class: 10 - Combustible liquids
target organs: Respiratory system
Hazard statements: H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P271-P280-P302+P352-P305+P351+P338

Chemistry & industry

Applications · 3 items

Description5-Chloroesorcinol dimethyl ether is a synthetic intermediate useful for pharmaceutical synthesis.

Uses5-Chloro-1,3-dimethoxybenzene was used in the regioselective synthesis of TMC-264, tricyclic structure having chloro-1H-dibenzo[b,d]pyran-4,6-dione skeleton.

General Description5-Chloro-1,3-dimethoxybenzene participates in Suzuki-Miyaura cross-coupling reactions of aryl- and heteroaryl chlorides with potassium cyclobutyltrifluoroborate.