Basic information
- CAS
81867-37-0- Standard SMILES
O=C(CI)OCc1ccccc1- InChIKey
RCNXBVQQUUKQNX-UHFFFAOYSA-N- Molecular formula
- C9H9IO2
- Average molar mass
- 276.07 g/mol
- Monoisotopic mass
- 275.96473
Names & identifiers
- Preferred name
- Benzyl iodoacetate
- IUPAC
- benzyl 2-iodoacetate
- English name
- benzyl iodoacetate
- Molecular formula
- C9H9IO2
- Molecular weight
- 276.07
Names & synonyms
Benzyl iodoacetatebenzyl 2-iodoacetate81867-37-0Phenylmethyl 2-iodoacetateAcetic acid, iodo-, phenylmethyl esterAI3-304178EV3AE4P45NSC-21800EINECS 279-839-1benzyl-2-iodoacetateUNII-8EV3AE4P45SCHEMBL4413332
Show more names
Iodoacetic acid benzyl esterIodoacetic acid phenylmethyl ester
DTXSID00231438NSC21800NSC 21800Acetic acid, 2-iodo-, phenylmethyl esterDA-20005NS00061418
Database identifiers
- CAS
81867-37-0- PubChem CID
- 95172
- DTXSID
DTXSID00231438- UNII
- 8EV3AE4P45
- EC Number
- 279-839-1
- Nikkaji
- J296.131H
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 4
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 141
Physicochemical properties
- Boiling point
- 159 · 159-159.5 °C(Press: 12.5 Torr)
- Density
- 1.714 · 1.714±0.06 g/cm3(Predicted)
- FDA UNII
- 8 EV3AE4P45 · 8EV3AE4P45
Chemistry & industry
Suppliers3 total
山东李比希生物医药科技有限公司15318973357; 15318973357 · [email protected]
湖北玖天生物医药科技有限公司027-88013699 17354350817 · [email protected]
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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