Basic information
- CAS
709-45-5- Standard SMILES
COC(=O)c1cc(CBr)ccc1F- InChIKey
GHEFZYZTGHKBBI-UHFFFAOYSA-N- Molecular formula
- C9H8BrFO2
- Average molar mass
- 247.06 g/mol
- Monoisotopic mass
- 245.96917
Names & identifiers
- Preferred name
- Methyl 5-(bromomethyl)-2-fluorobenzoate
- IUPAC
- methyl 5-(bromomethyl)-2-fluorobenzoate
- English name
- Methyl 5-(broMoMethyl)-2-fluorobenzoate
- Molecular formula
- C9H8BrFO2
- Molecular weight
- 247.06
Names & synonyms
METHYL 5-(BROMOMETHYL)-2-FLUOROBENZOATE709-45-5Benzoic acid, 5-(bromomethyl)-2-fluoro-, methyl esterMFCD25459290DTXSID80627279methyl 5-bromomethyl-2-fluorobenzoateAKOS027439670DS-18980METHYL5-(BROMOMETHYL)-2-FLUOROBENZOATE4-fluoro-3-carbometA914888SCHEMBL2060890
Show more names
5-(bromethyl)-2-fluoromethyl benzoate5-Bromomethyl-2-fluoro-benzoic acid methyl ester5-(bromomethyl)-2-fluoro-methylester benzoic acid
SCHEMBL308426135-(Bromomethyl)-2-fluoromethyl benzoateSY016922DB-320013F333701
Database identifiers
- CAS
709-45-5- PubChem CID
- 22645461
- DTXSID
DTXSID80627279
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 186
Physicochemical properties
- Boiling point
- 304 · 304.0±37.0 °C(Predicted)
- Density
- 1.534 · 1.534±0.06 g/cm3(Predicted)
- storage temp.
- 2 · under inert gas (nitrogen or Argon) at 2-8°C
- Appearance
- White to off-white Solid
- InChI
- InChI=1S/C9H8BrFO2/c1-13-9(12)7-4-6(5-10)2-3-8(7)11/h2-4H,5H2,1H3
- InChIKey
- GHEFZYZTGHKBBI-UHFFFAOYSA-N
- SMILES
- C(OC)(=O)C1=CC(CBr)=CC=C1F
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H319
- Precautionary statements
- 305 · P305+P351+P338
- HS Code
- 2916399090 · 2916399090
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- hs_code
- 2916399090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H319
- Precautionary statements
- P305+P351+P338
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Suppliers39 total
陕西科贝莱药物研发有限公司13119135307 13119135307 · [email protected]
杭州品高化工有限公司0571-87658025 · [email protected]
温州共赢化学有限公司+86-0086-577-64498589 +86-15355981851 · [email protected]
苏州市森菲达化工有限公司18796480002 18796480002 · [email protected]
Aladdin Scientific[email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
上海欧堃化学有限公司(QQ 39130253)021-68712331 39130253 · [email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
Allfluoro Pharmaceutical Company Limited+86-400-0216110 +86-15958047586 · [email protected]
Related reactions
14 records
Compound notes
Loading…