Tert-butyl 4-amino-3-bromobenzoate
Basic information
- CAS
1065101-49-6- Standard SMILES
CC(C)(C)OC(=O)c1ccc(N)c(Br)c1- InChIKey
UPSMQUMTNBKLKG-UHFFFAOYSA-N- Molecular formula
- C11H14BrNO2
- Average molar mass
- 272.14 g/mol
- Monoisotopic mass
- 271.02079
Names & identifiers
- Preferred name
- Tert-butyl 4-amino-3-bromobenzoate
- IUPAC
- tert-butyl 4-amino-3-bromobenzoate
- English name
- tert-butyl 4-amino-3-bromobenzoate
- Molecular formula
- C11H14BrNO2
- Molecular weight
- 272.14
Names & synonyms
tert-butyl 4-amino-3-bromobenzoate1065101-49-6RefChem:893942858-922-14-amino-3-bromobenzoic acid tert-butyl esterSCHEMBL27525509AKOS013639394EN300-949678Benzoic acid, 4-amino-3-bromo-, 1,1-dimethylethyl ester
Database identifiers
- CAS
1065101-49-6- PubChem CID
- 64317065
- EC Number
- 858-922-1
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 52.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 237
Physicochemical properties
- Boiling point
- 356.1 · 356.1±22.0 °C(Predicted)
- Density
- 1.393 · 1.393±0.06 g/cm3(Predicted)
- pka
- 0.36 · 0.36±0.10(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 312 · H312-H315-H335-H319-H302-H332
- Precautionary statements
- 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P-P280-P302+P352-P312-P322-P363-P501-P264-P270-P301+P312-P330-P501-P261-P271-P304+P340-P312
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
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H312-H315-H335-H319-H302-H332
- Precautionary statements
- P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P-P280-P302+P352-P312-P322-P363-P501-P264-P270-P301+P312-P330-P501-P261-P271-P304+P340-P312
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Related reactions
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Compound notes
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