Basic information
- Standard SMILES
Nc1ccc(Br)cc1C(=O)O- InChIKey
CUKXRHLWPSBCTI-UHFFFAOYSA-N- Molecular formula
- C7H6BrNO2
- Average molar mass
- 216.03 g/mol
- Monoisotopic mass
- 214.95819053
Overview
structure in first source
Names & identifiers
- Preferred name
- 2-Amino-5-bromobenzoic acid
- IUPAC
- 2-amino-5-bromobenzoic acid
- English name
- 2-Amino-5-bromobenzoic acid
- Molecular formula
- C7H6BrNO2
- Molecular weight
- 216.03
Names & synonyms
Show more names
Database identifiers
- CAS
5794-88-7- PubChem CID
- 79858
- DTXSID
DTXSID20206643- ChEMBL
CHEMBL1236103- UNII
- Q30190723F
- EC Number
- 227-338-3
- Nikkaji
- J218.053G
Properties
Computed structural properties
- XLogP
- 1.6
- 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
Physicochemical properties
- Melting point
- 213 · 213-215 °C (lit.)
- Boiling point
- 265.51 °C · 265.51°C (rough estimate)
- Density
- 1.6841 · 1.6841 (rough estimate)
- refractive index
- 1.612 · 1.6120 (estimate)
- storage temp.
- Keep in dark place,Inert atmosphere,Room temperature
- solubility
- Soluble in methanol and dimethyl sulfoxide.
- form
- Powder
- pka
- 4.55 · 4.55±0.10(Predicted)
- color
- Beige
- Sensitive
- Light Sensitive
- Merck
- 14 · 14,1405
- BRN
- 639028 · 639028
- Major Application
- peptide synthesis
- InChI
- InChI=1S/C7H6BrNO2/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,9H2,(H,10,11)
- InChIKey
- CUKXRHLWPSBCTI-UHFFFAOYSA-N
- SMILES
- C(O)(=O)C1=CC(Br)=CC=C1N
- CAS DataBase Reference
- 5794 · 5794-88-7(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 30190723 F · Q30190723F
- NIST Chemistry Reference
- 2 · 2-Amino-5-bromobenzoic acid(5794-88-7)
- UNSPSC Code
- 12352106 · 12352106
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 6 · GHS06
- Signal word
- Danger
- Hazard statements
- 301 · H301-H315-H319-H335
- Precautionary statements
- 261 · P261-P264-P270-P301+P310-P302+P352-P305+P351+P338
- target organs
- Respiratory system
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Faceshields, Gloves
- Hazard Codes
- Xn
- Risk Statements
- 22 · 22-36/37
- Safety Statements
- 26 · 26-38-36/37
- RIDADR
- 2811 · UN 2811 6.1/PG 3
- WGK Germany
- 3 · 3
- RTECS
- 2557670 · CB2557670
- Hazard Note
- Harmful
- PackingGroup
- 6.1 · 6.1/PG 3
- HS Code
- 29224999 · 29224999
- Storage Class
- 6.1 C · 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- Hazard Classifications
- 3 OralEye · Acute Tox. 3 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
Safety & regulation
GHS classification
GHS Classification
Danger
H301 (79.6%): 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 54 reports by companies from 11 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Faceshields, Gloves
- wgk
- 3
- rtecs
- CB2557670
- ridadr
- UN 2811 6.1/PG 3
- hs_code
- 29224999
- risk_code
- 22-36/37
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- hazard_code
- Xn
- hazard_note
- Harmful
- safety_code
- 26-38-36/37
- Storage Class
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- packing_group
- 6.1/PG 3
- target organs
- Respiratory system
- Hazard statements
- H301-H315-H319-H335
- Hazard Classifications
- Acute Tox. 3 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P270-P301+P310-P302+P352-P305+P351+P338
Chemistry & industry
Uses & manufacturing
Applications
UsesIt is used in the preparation of hepatitis C virus NS5b RNA polymerase inhibitors. Also used in the determination of cobalt, copper, nickel, and zinc.
Uses2-Amino-5-bromobenzoic acid is a brominated derivative of Antharilinic Acid (A679222). 2-Amino-5-bromobenzoic acid displays plant growth-regulator activity. 2-Amino-5-bromobenzoic acid is used in the preparation of hepatitis C virus NS5b RNA polymerase inhibitors.
Preparation methods
Preparation2-Amino-5-bromobenzoic acid is synthesized from o-aminobenzoic acid by bromination.Synthesis of 2-amino-5-bromobenzoic acid (4c, CAS: 5794-88-7) and 2-amino3,5-dibromobenzoic acid (4d, CAS: 609-85-8): A solution of bromine (7.2 g, 2 mL, 40 mmol) in 47 mL glacial acetic acid was added dropwise to sodium 2-aminobenzoate (6.4 g, 40 mmol) in 32 mL of glacial acetic acid at 15 °С and the mixture was stirred for 1 h at the same temperature. The product was filtered off, washed with benzene and dried in the dark. The bromobenzoic acids containing mixture (0.5 g) was added to 10 mL of boiling water followed by the addition of 1.3 mL of concentrated hydrochloric acid and hot filtration under vacuum. The insoluble material contained 2-amino-3,5-dibromobenzoic acid, whereas 2- amino-5-bromobenzoic acid precipitated upon cooling of the filtrate.2-Amino-5-bromobenzoic acid (4c) IR (suspension in nujol, cm1 ): 3497, 3383, 1675, 1616, 1587, 1548, 1423, 1377, 1316, 1292, 1239, 1160, 1127, 812, 748, 691.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers50 total
Related reactions
Linked notes
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