CAS 41727-48-4 Methyl 4-amino-3,5-dichlorobenzoate (HCID 604808)

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Basic information

CAS: 41727-48-4
Standard SMILES: COC(=O)c1cc(Cl)c(N)c(Cl)c1
InChIKey: LBEKFAUAYVGHFP-UHFFFAOYSA-N
Molecular formula: C8H7Cl2NO2
Average molar mass: 220.05 g/mol
Monoisotopic mass: 218.98538382

Names & identifiers

Preferred name: Methyl 4-amino-3,5-dichlorobenzoate
IUPAC: methyl 4-amino-3,5-dichlorobenzoate
English name: Methyl 4-amino-3,5-dichlorobenzoate
Molecular formula: C8H7Cl2NO2
Molecular weight: 220.05

Names & synonyms

Methyl 4-amino-3,5-dichlorobenzoate41727-48-4DTXSID40345487RefChem:355544DTXCID80296560870-317-4MFCD08436086methyl 3,5-dichloro-4-amino-benzoateMETHYL4-AMINO-3,5-DICHLOROBENZOATESCHEMBL6686898CHEMBL1671944methyl-3,5-dichloro-4-aminobenzoate

Show more names

4-Amino-3,5-dichlorobenzoic acid methyl esterBenzoicacid, 4-amino-3,5-dichloro-, methyl ester

Methyl-4-amino-3,5-dichlorobenzoatemethyl 4-amino-3,5-dichloro-benzoateMethyl 4-amino-35-dichlorobenzoateRBA72748EBC-14478AKOS015953315methyl-4-amino-3,5-dichloro-benzoateCS-W022842

Database identifiers

CAS: 41727-48-4
PubChem CID: 604808
DTXSID: DTXSID40345487
ChEMBL: CHEMBL1671944
EC Number: 870-317-4
Nikkaji: J89.421D

Properties

Computed structural properties

XLogP: 2.9
Topological polar surface area: 52.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 13
Formal charge: 0
Complexity: 189

Physicochemical properties

Melting point: 79 · 79-81
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
Appearance: White to yellow Solid
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 332 · H332-H312-H315-H302-H335-H319
Precautionary statements: 261 · P261-P271-P304+P340-P312-P264-P270-P301+P312-P330-P501-P264-P280-P305+P351+P338-P337+P313P-P280-P302+P352-P312-P322-P363-P501-P264-P280-P302+P352-P321-P332+P313-P362
HS Code: 2916399090 · 2916399090

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 2 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

hs_code: 2916399090
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H332-H312-H315-H302-H335-H319
Precautionary statements: P261-P271-P304+P340-P312-P264-P270-P301+P312-P330-P501-P264-P280-P305+P351+P338-P337+P313P-P280-P302+P352-P312-P322-P363-P501-P264-P280-P302+P352-P321-P332+P313-P362