CAS 5000-65-7 Bromomethyl 3-methoxyphenyl ketone (HCID 101294)

Names & identifiers

Preferred name: Bromomethyl 3-methoxyphenyl ketone
IUPAC: 2-bromo-1-(3-methoxyphenyl)ethanone
English name: 3'-METHOXYPHENACYL BROMIDE
Molecular formula: C9H9BrO2
Molecular weight: 229.07

Names & synonyms

Bromomethyl 3-methoxyphenyl ketoneDTXSID60198179RefChem:570365DTXCID40120670225-666-12-Bromo-1-(3-methoxyphenyl)ethanone5000-65-72-Bromo-3'-methoxyacetophenone3'-Methoxyphenacyl bromidem-Methoxyphenacyl bromide3-Methoxyphenacyl bromide2-Bromo-1-(3-Methoxyphenyl)Ethan-1-One

Show more names

NSC 405833AKOS BBS-000038693'-MethoxyphenacyLm-Mehtoxyphenacyl Bromide3'-MethoxyphenacylBromide>

3-(Bromoacetyl)anisoleMFCD000001993-methoxyphenacylbromideCQB4BZ4WTKNSC-4058332-bromo-1-(3-methoxy-phenyl)ethanone2-Bromo-1-(3-methoxyphenyl)-ethanone2-bromo-1-(3-methoxy-phenyl)-ethanone

Database identifiers

CAS: 5000-65-7
PubChem CID: 101294
DTXSID: DTXSID60198179
UNII: CQB4BZ4WTK
EC Number: 225-666-1
Nikkaji: J203.235J

Properties

Computed structural properties

XLogP: 2.6
Topological polar surface area: 26.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 3
Heavy atoms: 12
Formal charge: 0
Complexity: 159

Physicochemical properties

Melting point: 60 · 60-62 °C(lit.)
Boiling point: 215.8 °C · 215.8°C (rough estimate)
Density: 1.4921 · 1.4921 (rough estimate)
refractive index: 1.55 · 1.5500 (estimate)
storage temp.: 2 · 2-8°C
solubility: soluble in Methanol
form: Crystalline Powder
color: White to slightly yellow-green
BRN: 510128 · 510128
InChI: InChI=1S/C9H9BrO2/c1-12-8-4-2-3-7(5-8)9(11)6-10/h2-5H,6H2,1H3
InChIKey: IOOHBIFQNQQUFI-UHFFFAOYSA-N
SMILES: C(=O)(C1=CC=CC(OC)=C1)CBr
CAS DataBase Reference: 5000 · 5000-65-7(CAS DataBase Reference)
FDA UNII: 4 BZ4WTK · CQB4BZ4WTK
NIST Chemistry Reference: 2 · 2-Bromo-3'-methoxyacetophenone(5000-65-7)
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: 34 · 34-36/37-22
Safety Statements: 26 · 26-27-28-36/37/39-45-34
RIDADR: 3261 · UN 3261 8/PG 2
WGK Germany: 3 · 3
HazardClass: 8 · 8
PackingGroup: III
HS Code: 29147000 · 29147000
Storage Class: 8 A · 8A - Combustible corrosive hazardous materials
Hazard Classifications: 1 Skin · Eye Dam. 1Skin Corr. 1BSTOT SE 3

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

Aggregated GHS information provided per 48 reports by companies from 8 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

PPE: Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
wgk: 3
ridadr: UN 3261 8/PG 2
hs_code: 29147000
risk_code: 34-36/37-22
Signal word: Danger
Symbol(GHS): GHS05,GHS07
hazard_code: C
safety_code: 26-27-28-36/37/39-45-34
hazard_class: 8
Storage Class: 8A - Combustible corrosive hazardous materials
packing_group: III
target organs: Respiratory system
Hazard statements: H314-H335
Hazard Classifications: Eye Dam. 1Skin Corr. 1BSTOT SE 3
Precautionary statements: P260-P271-P280-P303+P361+P353-P304+P340+P310-P305+P351+P338

Chemistry & industry

Applications · 2 items

UsesDerivatizing reagent.

Uses2-bromo-3′-methoxyacetophenone, an alkylating agent, has been used to stabilize clopidogrel active metabolite (AM) in human plasma. It has also been used in the derivatisation of active metabolites in blood to ensure its stability during sample processing and storage.