2-Amino-5-bromobenzoic acid

HCID 79858CAS 5794-88-7

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

2-Amino-5-bromobenzoic acid5794-88-75-Bromoanthranilic acidAnthranilic acid, 5-bromo-Q30190723FNSC-97201DTXSID20206643RefChem:85251DTXCID50129134227-338-3Benzoic acid, 2-amino-5-bromo-2-Amino-5-bromobenzoicacid
Show more names
2-Amino-5-bromobenzoicBUTTPARK 89\07-49RARECHEM AL BO 11835-bromo-anthranilicaci5-Bromoantharanilic Acid2-amino-5-bromo-benzoicaci
5-Bromo-2-aminobenzoic acidMFCD000078235-bromo anthranilic acid4-bromo-2-carboxyanilineNSC 97201STK298440A-5100SR-01000196285-1

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

Experimental & physicochemical properties

Chemical ClassesNitrogen Compounds -> Aminobenzoic Acids
Physical DescriptionSolid; [Merck Index] Beige powder; [Alfa Aesar MSDS]

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.

Safety & regulation

GHS classification

GHS Classification · 4 items

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

Regulatory InformationBenzoic acid, 2-amino-5-bromo-: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryOral lethal-dose (rat) > 500 mg/kg; [RTECS] A skin and strong eye irritant; [Alfa Aesar MSDS] See Anthranilic acid.
Hazard Classes and CategoriesAcute Tox. 3 (79.6%)

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

Chemistry & industry

Uses & manufacturing

UsesUsed in the determination of cobalt, copper, nickel, and zinc; [Merck Index]
Applications · 2 items

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 · 1 item

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.

Suppliers50 total

国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
衢州润东化工有限公司0570-8789886 18892685668 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
INTATRADE GmbH+49 3493/605464 · [email protected]

Related reactions

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