Basic information
- CAS
165111-46-6- Standard SMILES
COC(=O)c1ccc(C#N)cc1CBr- InChIKey
QMLVCVLSZNSKJM-UHFFFAOYSA-N- Molecular formula
- C10H8BrNO2
- Average molar mass
- 254.08 g/mol
- Monoisotopic mass
- 252.9738406
Names & identifiers
- Preferred name
- Methyl 2-(bromomethyl)-4-cyanobenzoate
- IUPAC
- methyl 2-(bromomethyl)-4-cyanobenzoate
- English name
- Methyl 2-bromomethyl-4-cyanobenzoate
- Molecular formula
- C10H8BrNO2
- Molecular weight
- 254.08
Names & synonyms
Methyl 2-(bromomethyl)-4-cyanobenzoate165111-46-6Methyl 2-bromomethyl-4-cyanobenzoateMFCD09864855Benzoic acid, 2-(bromomethyl)-4-cyano-, methyl esterMethyl2-(bromomethyl)-4-cyanobenzoate2-Bromomethyl-4-cyano-benzoic acid methyl esterSCHEMBL4076913DTXSID50633347QMLVCVLSZNSKJM-UHFFFAOYSA-NCL8532AKOS015967577
Show more names
AB53892methyl 2-(bromomethyl)-4-cyano-benzoateAS-46044SY226585F231657
Database identifiers
- CAS
165111-46-6- PubChem CID
- 23359115
- DTXSID
DTXSID50633347- EC Number
- 191-227-5
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 50.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 258
Physicochemical properties
- Boiling point
- 380.5 · 380.5±37.0 °C(Predicted)
- Density
- 1.53 · 1.53±0.1 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/C10H8BrNO2/c1-14-10(13)9-3-2-7(6-12)4-8(9)5-11/h2-4H,5H2,1H3
- InChIKey
- QMLVCVLSZNSKJM-UHFFFAOYSA-N
- SMILES
- C(OC)(=O)C1=CC=C(C#N)C=C1CBr
- HS Code
- 2916399090 · 2916399090
Safety & regulation
Safety data
- hs_code
- 2916399090
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Suppliers59 total
韶远科技(上海)有限公司021-50795510 4000665055 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
Changzhou Anxuan Chemical Co., Ltd+86-0519-89882563 +86-18961279162 · [email protected]
合肥瑞洛新材料科技有限公司19567218739 · [email protected]
温州共赢化学有限公司+86-0086-577-64498589 +86-15355981851 · [email protected]
上海凌凯科技股份有限公司58950110 13124863828 · [email protected]
Suzhou ARTK Medchem Co., Ltd.+86-18168183658 · [email protected]
陕西缔都化学有限公司029-029-81123119 17391733320 · [email protected]
北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]
常州安轩化工有限公司13912302692 · [email protected]
Related reactions
4 records
Compound notes
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