Methyl 2-(acetylamino)-5-bromobenzoate
Basic information
- CAS
138825-96-4- Standard SMILES
COC(=O)c1cc(Br)ccc1NC(C)=O- InChIKey
CPARHIBNDSEJGR-UHFFFAOYSA-N- Molecular formula
- C10H10BrNO3
- Average molar mass
- 272.09 g/mol
- Monoisotopic mass
- 270.98441
Names & identifiers
- Preferred name
- Methyl 2-(acetylamino)-5-bromobenzoate
- IUPAC
- methyl 2-acetamido-5-bromobenzoate
- English name
- METHYL 2-ACETAMIDO-5-BROMOBENZOATE
- Molecular formula
- C10H10BrNO3
- Molecular weight
- 272.1
Names & synonyms
138825-96-4methyl 2-(acetylamino)-5-bromobenzoateRefChem:1089308Methyl 2-acetamido-5-bromobenzoateBenzoic acid, 2-(acetylamino)-5-bromo-, methyl estermethyl 5-bromo-2-acetamidobenzoateMFCD001447582-acetamido-5-bromobenzoic acid methyl esterMETHYL2-ACETAMIDO-5-BROMOBENZOATESCHEMBL5899451DTXSID30352968CPARHIBNDSEJGR-UHFFFAOYSA-N
Show more names
LABOTEST-BB LT00454800Methyl 2-acetamido-5-bromobenzoate,98%methyl-2-ethylacylamino-5-bromethyl benzoaten-acetyl-5-bromoanthranilic acid methyl ester2-Acetamido-5-bromobenzoic acid methyl ester~N-Acetyl-5-bromoanthranilic acid methyl ester
methyl 2-acetamido-5-bromo-benzoatemethyl 2-acetylamino-5-bromobenzoateSBB057933AKOS002665779FA71065AS-69192SY061678Methyl 2-acetamido-5-bromobenzoate, 97%
Database identifiers
- CAS
138825-96-4- PubChem CID
- 736223
- DTXSID
DTXSID30352968- EC Number
- 604-097-6
- Nikkaji
- J3.700.065E
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 55.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 257
Physicochemical properties
- Melting point
- 134 · 134-137 °C(lit.)
- Boiling point
- 415.5 · 415.5±35.0 °C(Predicted)
- Density
- 1.666 · 1.6660 (rough estimate)
- refractive index
- 1.62 · 1.6200 (estimate)
- storage temp.
- 2 · 2-8°C
- pka
- 13 · 13+-.0.70(Predicted)
- BRN
- 7810898 · 7810898
- InChI
- 1S/C10H10BrNO3/c1-6(13)12-9-4-3-7(11)5-8(9)10(14)15-2/h3-5H,1-2H3,(H,12,13)
- InChIKey
- CPARHIBNDSEJGR-UHFFFAOYSA-N
- SMILES
- COC(=O)c1cc(Br)ccc1NC(C)=O
- CAS DataBase Reference
- 138825 · 138825-96-4
- UNSPSC Code
- 12352100 · 12352100
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
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
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- hs_code
- 29242990
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 24/25-25-24
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Related reactions
1 records
Compound notes
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