Bromomethyl acetate
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Basic information
- CAS
590-97-6- Standard SMILES
CC(=O)OCBr- InChIKey
NHYXMAKLBXBVEO-UHFFFAOYSA-N- Molecular formula
- C3H5BrO2
- Average molar mass
- 152.97 g/mol
- Monoisotopic mass
- 151.9472915
Names & identifiers
- Preferred name
- Bromomethyl acetate
- IUPAC
- bromomethyl acetate
- English name
- Bromomethyl acetate
- Molecular formula
- C3H5BrO2
- Molecular weight
- 152.97
Names & synonyms
Bromomethyl acetateBromomethanol acetateMethanol, bromo-, acetateMethanol, 1-bromo-, 1-acetateDTXSID00883451EINECS 209-696-2RefChem:121600DTXCID501022981209-696-2590-97-6acetic acid bromomethyl esterAcetoxymethyl Bromide
Show more names
brommethylacetatBromomethyl acetate,97%BROMOMETHANOLACETATEACETOXYMETHYLBROMIDEbromo-methanoacetatebromomethyl ethanoateBromomethyl Acetate >BroMoMethyl acetate 95%
MFCD00000170Bromomethyl Acetate (~90%)AKOS015841095EN300-7100335Acetyloxymethyl Bromide1-Bromomethanol 1-Acetatebromo-methyl acetate1-bromomethyl acetate
Database identifiers
- CAS
590-97-6- PubChem CID
- 68536
- DTXSID
DTXSID00883451- EC Number
- 209-696-2
- Nikkaji
- J448K
Properties
Computed structural propertiesFilling in
- XLogP
- 1
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 6
- Formal charge
- 0
- Complexity
- 52.8
Physicochemical properties
- Melting point
- 139 · 139-140.5 °C
- Boiling point
- 130 · 130-133 °C/750 mmHg (lit.)
- Density
- 1.56 g/mL · 1.56 g/mL at 25 °C (lit.)
- refractive index
- 20 · n20/D 1.447(lit.)
- RTECS
- 6300200 · AF6300200
- Flash point
- 135 °F · 135 °F
- storage temp.
- 2 · 2-8°C
- solubility
- Miscible with chloroform.
- form
- Crystalline Powder or Powder
- color
- White to light beige
- Sensitive
- Moisture Sensitive
- Stability
- Hygroscopic, Moisture Sensitive, Volatile
- InChI
- InChI=1S/C3H5BrO2/c1-3(5)6-2-4/h2H2,1H3
- InChIKey
- NHYXMAKLBXBVEO-UHFFFAOYSA-N
- SMILES
- C(OC(=O)C)Br
- CAS DataBase Reference
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesFlam. Liq. 3 (100%)
Safety data
- PPE
- Eyeshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 3272 3/PG 3
- hs_code
- 29153900
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS02,GHS07
- hazard_code
- Xi
- safety_code
- 26-36-45
- hazard_class
- 3.2
- Storage Class
- 3 - Flammable liquids
- packing_group
- III
- target organs
- Respiratory system
- Hazard statements
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationMethanol, 1-bromo-, 1-acetate: ACTIVE
Applications
UsesBromomethyl acetate is involved in the preparation of optically active cyclohexene antisepsis agents. It acts as reagent in samarium diiodide-mediated conversion of ketones and aldehydes to 1,2-diacetates.
UsesHas cytotoxicity and mutagenicity effects.
General DescriptionThe interaction of bromomethyl acetate with O(6)-alkylguanine-DNA alkyltransferase (DNA repair protein) was studied in vitro.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
110 records
Compound notes
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