CAS 5202-89-1 Methyl 2-amino-5-chlorobenzoate (HCID 78878)

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Basic information

CAS: 5202-89-1
Standard SMILES: COC(=O)c1cc(Cl)ccc1N
InChIKey: IGHVUURTQGBABT-UHFFFAOYSA-N
Molecular formula: C8H8ClNO2
Average molar mass: 185.61 g/mol
Monoisotopic mass: 185.0243562

Names & identifiers

Preferred name: Methyl 2-amino-5-chlorobenzoate
IUPAC: methyl 2-amino-5-chlorobenzoate
English name: Methyl 5-chloroanthranilate
Molecular formula: C8H8ClNO2
Molecular weight: 185.61

Names & synonyms

Methyl 2-amino-5-chlorobenzoateMethyl 5-chloroanthranilateBenzoic acid, 2-amino-5-chloro-, methyl esterAnthranilic acid, 5-chloro-, methyl esterEINECS 225-992-4Methyl-5-chloroanthranilateDTXSID90199992RefChem:157292DTXCID50122483225-992-4IGHVUURTQGBABT-UHFFFAOYSA-N5202-89-1

Show more names

RARECHEM AL BF 15162-Amino-5-chlorobenzoic2-aMino-5-chlorobenzoateMethyl-5-chloranthranilat2-amino-5-chlorobenzate esterMethyl5-Chloroanthranilate>2-Amino-5-chloromethyl benzoateMETHYL-5-CHLORO-2-AMINOBENZOATE

Methyl2-amino-5-chlorobenzoate2-Amino-5-chlorobenzoic Acid Methyl EsterMFCD000078375-Chloroanthranilic Acid Methyl Estermethyl 2-amino-5-chloro-benzoateUKY5UG6NDXmethyl 5-chloro-anthranilateBIDD:GT0588

Database identifiers

CAS: 5202-89-1
PubChem CID: 78878
DTXSID: DTXSID90199992
UNII: UKY5UG6NDX
EC Number: 225-992-4
Nikkaji: J80.974H

Properties

Computed structural properties

XLogP: 3.3
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: 66 · 66-68 °C (lit.)
Boiling point: 168 · 168-170 °C/22 mmHg (lit.)
Density: 1.2797 · 1.2797 (rough estimate)
refractive index: 1.556 · 1.5560 (estimate)
Flash point: 168 · 168-170°C/1mm
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
solubility: soluble in Methanol
form: Crystals or Crystal Powder
pka: 1.76 · 1.76±0.10(Predicted)
color: Cream to beige-brown
BRN: 1072894 · 1072894
InChI: InChI=1S/C8H8ClNO2/c1-12-8(11)6-4-5(9)2-3-7(6)10/h2-4H,10H2,1H3
InChIKey: IGHVUURTQGBABT-UHFFFAOYSA-N
SMILES: C(OC)(=O)C1=CC(Cl)=CC=C1N
CAS DataBase Reference: 5202 · 5202-89-1(CAS DataBase Reference)

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.9%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 47 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (97.9%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
hs_code: 29224999
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-37/39
Storage Class: 11 - Combustible Solids
target organs: Respiratory system

Chemistry & industry

Applications

UsesMethyl 2-Amino-5-chlorobenzoate is a building block that has been used as a reactant for the preparation of bacterial RNA polymerase inhibitors.

General DescriptionMethyl 2-amino-5-chlorobenzoate is a useful pharmaceutical intermediate. Crystal structure of methyl 2-amino-5-chlorobenzoate was studied.