4-Amino-3-bromobenzoic acid
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Basic information
- CAS
6311-37-1- Standard SMILES
Nc1ccc(C(=O)O)cc1Br- InChIKey
BFIVZIVVJNFTIQ-UHFFFAOYSA-N- Molecular formula
- C7H6BrNO2
- Average molar mass
- 216.03 g/mol
- Monoisotopic mass
- 214.95819
Names & identifiers
- Preferred name
- 4-Amino-3-bromobenzoic acid
- IUPAC
- 4-amino-3-bromobenzoic acid
- English name
- 4-AMINO-3-BROMOBENZOIC ACID
- Molecular formula
- C7H6BrNO2
- Molecular weight
- 216.03
Names & synonyms
4-Amino-3-bromobenzoic acid6311-37-1DTXSID60286040RefChem:97728DTXCID80237190627-791-0MFCD034074394-Amino-3-bromo-benzoic acid4-Amino-3-bromobenzioc acidBenzoic acid, 4-amino-3-bromo-BUTTPARK 35\03-064-AMINO-3-BROMOBENZOICACID
Show more names
CL228ZR BE DVQRARECHEM AL BO 12274-Amino-3-Bromobenzoic4-azanyl-3-bromo-benzoic acid
NSC435493-BROMO-4-AMINO BENZOIC ACIDorb2946020SCHEMBL10085084-Aminobenzoic acid, 3-bromo-CHEMBL32783674-Amino-3-bromobenzoic acid, 97%CK2231
Database identifiers
- CAS
6311-37-1- PubChem CID
- 238935
- DTXSID
DTXSID60286040- ChEMBL
CHEMBL3278367- EC Number
- 627-791-0
- Nikkaji
- J81.186F
Properties
Computed structural propertiesFilling in
- XLogP
- 1.5
- Topological polar surface area
- 63.3 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 163
Experimental & physicochemical properties
LogP2.23
Physicochemical properties
- Melting point
- 211 · 211-215 °C
- Boiling point
- 368.5 · 368.5±32.0 °C(Predicted)
- Density
- 1.793 · 1.793±0.06 g/cm3(Predicted)
- storage temp.
- Keep in dark place,Inert atmosphere,Room temperature
- form
- powder to crystal
- pka
- 4.47 · 4.47±0.10(Predicted)
- color
- White to Light yellow to Light orange
- Major Application
- peptide synthesis
- InChI
- InChI=1S/C7H6BrNO2/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3H,9H2,(H,10,11)
- InChIKey
- BFIVZIVVJNFTIQ-UHFFFAOYSA-N
- SMILES
- C(O)(=O)C1=CC=C(N)C(Br)=C1
- CAS DataBase Reference
- 6311 · 6311-37-1(CAS DataBase Reference)
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
Danger
H301 (93%): Toxic if swallowed [Danger Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 43 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 3 (93%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Faceshields, Gloves
- wgk
- 3
- ridadr
- UN 2811 6.1/PG 3
- hs_code
- 29224999
- risk_code
- 36-37/38-36/37/38-22
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- hazard_code
- Xi,Xn
- hazard_note
- Irritant
- safety_code
- 26-37/39-36
- hazard_class
- 6.1
- Storage Class
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- packing_group
- Ⅲ
- target organs
- Respiratory system
Chemistry & industry
Applications
Uses4-Amino-3-bromobenzoic acid is a useful research chemical.
Usespeptide synthesis
Upstream & downstream products
Upstream raw materials
Related reactions
6 records
Compound notes
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