Methyl 5-Amino-2-chlorobenzoate

HCID 5200412CAS 42122-75-8

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Basic information

Standard SMILES: COC(=O)c1cc(N)ccc1Cl
InChIKey: LBNPBOFVHYOPIB-UHFFFAOYSA-N
Molecular formula: C8H8ClNO2
Average molar mass: 185.61 g/mol
Monoisotopic mass: 185.02435618

Names & identifiers

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

Names & synonyms

methyl 5-amino-2-chlorobenzoate42122-75-8DTXSID40409457RefChem:355974DTXCID10360309834-831-2Methyl-5-amino-2-chlorobenzoateMethyl 2-chloro-5-aminobenzoateMFCD078003155-amino-2-chlorobenzoic acid methyl estermethyl 5-amino-2-chloro-benzoateMethyl5-Amino-2-chlorobenzoate

Show more names

TIMTEC-BB SBB013130OTAVA-BB 7020693933Methyl 3-amino-6-chlorobenzoateMethyl 2-chloro-5-aminobenzoate 95+%2-Chloro-5-aMinobenzoic acid Methyl esterBENZOIC ACID, 5-AMINO-2-CHLORO-, METHYL ESTERmethyl 5-amino-2-chlorobenzoate(SALTDATA: HCl)

5-Amino-2-chloro-benzoic acid methyl esterSCHEMBL57389Methyl 2-chloro-5-(amino)benzoateSBB013130STK711017AKOS000113005AC-29816AS-18359

Database identifiers

CAS: 42122-75-8
PubChem CID: 5200412
DTXSID: DTXSID40409457
EC Number: 834-831-2
Nikkaji: J2.601.654A

Properties

Computed structural properties

XLogP: 2.7
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: 68 · 68-70℃
Boiling point: 320 ℃ · 320℃
Density: 1.311 · 1.311
Flash point: 147 ℃ · 147℃
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
solubility: soluble in Methanol
form: powder to lump
pka: 2.81 · 2.81±0.10(Predicted)
color: White to Yellow to Orange
InChI: InChI=1S/C8H8ClNO2/c1-12-8(11)6-4-5(10)2-3-7(6)9/h2-4H,10H2,1H3
InChIKey: LBNPBOFVHYOPIB-UHFFFAOYSA-N
SMILES: C(OC)(=O)C1=CC(N)=CC=C1Cl
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319
Precautionary statements: 264 · P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313
HS Code: 2916399090 · 2916399090

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (66.7%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, 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 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (66.7%)

Safety data

hs_code: 2916399090
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H315-H319
Precautionary statements: P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313