CAS 52727-57-8 Methyl 2-amino-5-bromobenzoate (HCID 736224)

Overview

structure in first source

Names & identifiers

Preferred name: Methyl 2-amino-5-bromobenzoate
IUPAC: methyl 2-amino-5-bromobenzoate
English name: METHYL 2-AMINO-5-BROMOBENZOATE
Molecular formula: C8H8BrNO2
Molecular weight: 230.06

Names & synonyms

Methyl 2-amino-5-bromobenzoate52727-57-8DTXSID90352969RefChem:157289DTXCID80304033610-890-8Methyl 5-BromoanthranilateMFCD001447612-Amino-5-bromobenzoic Acid Methyl Estermethyl 2-amino-5-bromo-benzoate5-Bromoanthranilic Acid Methyl EsterBenzoic acid, 2-amino-5-bromo-, methyl ester

Show more names

AURORA KA-6223LABOTEST-BB LT004548015-BROMO METHYL ANTHRANILATEMethyl 5-Bromoanthranilate >Methyl 2-aMino-5-broMobenzoate 96%Methyl 2-amino-5-bromobenzoate,98%

2-amino-5-bromo-benzoic acid methyl estermethy 2-amino-5-bromobenzoateBBL019638PS-5220Methyl 5-bromo-2-aminobenzoate2-Amino-5-bromobenzoic Acid Methyl Ester; 5-Bromo-2-aminobenzoic Acid Methyl Ester; 5-Bromoanthranilic Acid Methyl Ester; Methyl 2-Amino-5-bromobenzoate; Methyl 5-Bromo-2-aminobenzoate; Methyl 5-BromoanthranilateFT-0601341methyl-5-bromoanthranilate

Database identifiers

CAS: 52727-57-8
PubChem CID: 736224
DTXSID: DTXSID90352969
EC Number: 610-890-8
Nikkaji: J1.053.015F

Properties

Computed structural properties

XLogP: 3.4
Topological polar surface area: 52.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 12
Formal charge: 0
Complexity: 174

Physicochemical properties

Melting point: 72 · 72-74 °C(lit.)
Boiling point: 286.3 · 286.3±20.0 °C(Predicted)
Density: 1.578 · 1.578±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
solubility: DMSO, Methanol
pka: 1.76 · 1.76±0.10(Predicted)
form: Solid
color: White
Water Solubility: Soluble in water.
BRN: 972720 · 972720
InChI: InChI=1S/C8H8BrNO2/c1-12-8(11)6-4-5(9)2-3-7(6)10/h2-4H,10H2,1H3
InChIKey: QVNYNHCNNGKULA-UHFFFAOYSA-N
SMILES: C(OC)(=O)C1=CC(Br)=CC=C1N
CAS DataBase Reference: 52727 · 52727-57-8(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38-37/38-36
Safety Statements: 26 · 26-36-37/39
WGK Germany: 3 · 3
HS Code: 29224999 · 29224999
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (97.9%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 48 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (97.9%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
hs_code: 29224999
risk_code: 36/37/38-37/38-36
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36-37/39
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P271-P280-P302+P352-P305+P351+P338

Chemistry & industry

Applications · 2 items

UsesMethyl 2-amino-5-bromobenzoate acts as a potential PqsD inhibitor against pseudomonas aeruginosa infections. It is also used in the preparation of hepatitis C virus NS5b RNA polymerase inhibitors. It is involved in plant growth-regulator activity.

General DescriptionMolecules of methyl 2-amino-5-bromobenzoate are linked by N-H...O bonds and consists of zigzag chains running along the b-axis direction. The nonlinear optical single crystal of M2A5B grown by Sankaranarayanan-Ramasamy (SR) Unidirectional growth method shows good optical transparency and mechanical stability.