5-Amino-2-chlorobenzoic acid
Basic information
- CAS
89-54-3- Standard SMILES
Nc1ccc(Cl)c(C(=O)O)c1- InChIKey
GVCFFVPEOLCYNN-UHFFFAOYSA-N- Molecular formula
- C7H6ClNO2
- Average molar mass
- 171.58 g/mol
- Monoisotopic mass
- 171.00870611
Names & identifiers
- Preferred name
- 5-Amino-2-chlorobenzoic acid
- IUPAC
- 5-amino-2-chlorobenzoic acid
- English name
- 5-Amino-2-chlorobenzoic acid
- Molecular formula
- C7H6ClNO2
- Molecular weight
- 171.58
Names & synonyms
5-Amino-2-chlorobenzoic acid89-54-3Benzoic acid, 5-amino-2-chloro-EINECS 201-916-5NSC 25172DTXSID4058992RefChem:101932DTXCID2048660201-916-5InChI=1/C7H6ClNO2/c8-6-2-1-4(9)3-5(6)7(10)11/h1-3H,9H2,(H,10,112-Chloro-5-aminobenzoic acid3-amino-6-chlorobenzoic acid
Show more names
2,5-CABA5-amino-2-chloro-benzoicaci2-CHLORO-5-AMINO BENZOIC ACID5-helium-2-chlorobenzoic acid5-Amino-2-chlorobenzoic acid,97%5-Amino-2-chlorobenzoic Acid >
5-Amino-2-chloro-benzoic acidMFCD000078455-amino-2-chloro benzoic acid5-Amino-2-chlorobenzoicacid3-carboxy-4-chloroaniline2-Chloro-5-aminobenzoic Acid; 3-Amino-6-chlorobenzoic Acid; 5-Amino-2-chlorobenzoic Acid; NSC 25172NSC251726-Chlor-3-aminobenzoesaure
Database identifiers
- CAS
89-54-3- PubChem CID
- 37879
- DTXSID
DTXSID4058992- EC Number
- 201-916-5
- Nikkaji
- J79.437F
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 63.3 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 163
Physicochemical properties
- Melting point
- 184 · 184-188 °C (lit.)
- Boiling point
- 250 °C · 250°C (rough estimate)
- Density
- 1.5 · 1.5
- refractive index
- 1.557 · 1.5570 (estimate)
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- solubility
- 479 mg/l · 479mg/l
- pka
- 1.99 · 1.99±0.25(Predicted)
- form
- powder to crystal
- color
- White to Light yellow
- BRN
- 2090422 · 2090422
- Major Application
- peptide synthesis
- InChI
- InChI=1S/C7H6ClNO2/c8-6-2-1-4(9)3-5(6)7(10)11/h1-3H,9H2,(H,10,11)
- InChIKey
- GVCFFVPEOLCYNN-UHFFFAOYSA-N
- SMILES
- C(O)(=O)C1=CC(N)=CC=C1Cl
- CAS DataBase Reference
- 89 · 89-54-3(CAS DataBase Reference)
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
H315 (100%): 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 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29224999
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzoic acid, 5-amino-2-chloro-: INACTIVE
Applications
Uses5-Amino-2-chlorobenzoic Acid is a reagent in the preparation of potent and selective benzothiazole hydrazone inhibitors of Bcl-XL.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
85 records
Compound notes
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