Methyl 5-Amino-2-chlorobenzoate
Basic information
- CAS
42122-75-8- 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 Ų
- 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
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
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
Chemistry & industry
Applications
UsesMethyl 5-amino-2-chlorobenzoate
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
49 records
Compound notes
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