CAS 60965-26-6 2-Bromo-1-(2,4-dimethoxyphenyl)ethanone (HCID 98683)

Overview

an inhibitor of papain

Names & identifiers

Preferred name: 2-Bromo-1-(2,4-dimethoxyphenyl)ethanone
IUPAC: 2-bromo-1-(2,4-dimethoxyphenyl)ethanone
English name: 2-Bromo-2′,4′-dimethoxyacetophenone
Molecular formula: C10H11BrO3
Molecular weight: 259.1

Names & synonyms

60965-26-62-Bromo-1-(2,4-dimethoxyphenyl)ethanone2-Bromo-2',4'-dimethoxyacetopheneoneEthanone, 2-bromo-1-(2,4-dimethoxyphenyl)-DTXSID10209805RefChem:465859DTXCID20132296262-542-62-Bromo-2',4'-dimethoxyacetophenone2,4-dimethoxyphenacyl bromide2-Bromo-1-(2,4-dimethoxyphenyl)ethan-1-oneMFCD00000197

Show more names

AKOS BBS-000038702,5-DIMETHOXYPHENACYL BROMIDEA-BROMO-2',4'-DIMETHOXYACETOPHENONEω-Bromo-2',4'-dimethoxyacetophenoneα-Bromo-2',4'-dimethoxyacetophenone2-Bromo-2′,4′-dimethoxyacetophenone

2-Bromo-1-(2',4'-dimethoxyphenyl)ethanone2-bromo-2,4-dimethoxyacetophenoneSCHEMBL624930NSC158566AKOS000210888NSC 158566MS-201122-Bromo-2',4'-dimethoxyacetophenone, 96%

Database identifiers

CAS: 60965-26-6
PubChem CID: 98683
DTXSID: DTXSID10209805
EC Number: 262-542-6
Nikkaji: J293C

Properties

Computed structural properties

XLogP: 2.3
Topological polar surface area: 35.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 4
Heavy atoms: 14
Formal charge: 0
Complexity: 196

Experimental & physicochemical properties

Endocrine DisruptorsPotential endocrine disrupting compound

Physicochemical properties

Melting point: 102 · 102-104 °C(lit.)
Boiling point: 348.2 · 348.2±27.0 °C(Predicted)
Density: 1.5471 · 1.5471 (rough estimate)
refractive index: 1.462 · 1.4620 (estimate)
form: Fine Crystalline Powder
color: White to brown
Sensitive: Lachrymatory
InChI: 1S/C10H11BrO3/c1-13-7-3-4-8(9(12)6-11)10(5-7)14-2/h3-5H,6H2,1-2H3
InChIKey: PKVBZABQCCQHLD-UHFFFAOYSA-N
SMILES: COc1ccc(C(=O)CBr)c(OC)c1
CAS DataBase Reference: 60965 · 60965-26-6(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 5 · GHS05,GHS07
Signal word: Warning
Hazard statements: 318 · H318-H290-H314-H315-H319-H335
Precautionary statements: 234 · P234-P260-P264-P280-P301+P330+P331+P310-P303+P361+P353+P310+P363-P304+P340+P310-P305+P351+P338+P310-P390-P405-P406-P501-P261-P305+P351+P338-P260h-P301+P330+P331-P303+P361+P353-P501a
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi,C
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-27-37/39
RIDADR: 1759 · 1759
WGK Germany: 3 · 3
Hazard Note: Corrosive/Lachrymatory
HazardClass: 8 · 8
PackingGroup: II
HS Code: 29147000 · 29147000
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H314 (11.1%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P261, P264, P264+P265, P271, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P319, P321, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 45 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 Corr. 1B (11.1%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
ridadr: 1759
hs_code: 29147000
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS05,GHS07
hazard_code: Xi,C
hazard_note: Corrosive/Lachrymatory
safety_code: 26-27-37/39
hazard_class: 8
Storage Class: 11 - Combustible Solids
packing_group: II
target organs: Respiratory system
Hazard statements: H318-H290-H314-H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P234-P260-P264-P280-P301+P330+P331+P310-P303+P361+P353+P310+P363-P304+P340+P310-P305+P351+P338+P310-P390-P405-P406-P501-P261-P305+P351+P338-P260h-P301+P330+P331-P303+P361+P353-P501a