3-Amino-4-methylbenzoic acid
Basic information
- CAS
2458-12-0- Standard SMILES
Cc1ccc(C(=O)O)cc1N- InChIKey
XKFIFYROMAAUDL-UHFFFAOYSA-N- Molecular formula
- C8H9NO2
- Average molar mass
- 151.16 g/mol
- Monoisotopic mass
- 151.06332853
Names & identifiers
- Preferred name
- 3-Amino-4-methylbenzoic acid
- IUPAC
- 3-amino-4-methylbenzoic acid
- English name
- 3-Amino-4-methylbenzoic acid
- Molecular formula
- C8H9NO2
- Molecular weight
- 151.16
Names & synonyms
3-Amino-4-methylbenzoic acid2458-12-03-Amino-p-toluic acidBenzoic acid, 3-amino-4-methyl-2-TOLUIDINE-4-CARBOXYLIC ACIDUNII-BU165505VMDTXSID30179319NSC-597BU165505VMEINECS 219-543-1NSC 597NSC-127033
Show more names
Nilotinib Related compound CH-(3)ATL(4)-OHCompound Fr14428H-(3)ABZ(4-ME)-OHNilotinib USP RC CRARECHEM AL BO 10393-Amino-4-methylbenz3-Amino-p-toluylsure3-AMINO-4-TOLUIC ACID
NILOTINIB HYDROCHLORIDE MONOHYDRATE IMPURITY C [EP IMPURITY]NILOTINIB HYDROCHLORIDE MONOHYDRATE IMPURITY C (EP IMPURITY)RefChem:92912DTXCID10101810InChI=1/C8H9NO2/c1-5-2-3-6(8(10)11)4-7(5)9/h2-4H,9H2,1H3,(H,10,11XKFIFYROMAAUDL-UHFFFAOYSA-NMFCD000077423-Amino-4-Methyl-Benzoic Acid
Database identifiers
- CAS
2458-12-0- PubChem CID
- 75568
- DTXSID
DTXSID30179319- UNII
- BU165505VM
- EC Number
- 219-543-1
- Nikkaji
- J1.812K
Properties
Computed structural properties
- XLogP
- 0.3
- 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
- 158
Physicochemical properties
- Melting point
- 164 · 164-168 °C (lit.)
- Boiling point
- 273.17 °C · 273.17°C (rough estimate)
- Density
- 1.2023 · 1.2023 (rough estimate)
- refractive index
- 1.581 · 1.5810 (estimate)
- storage temp.
- Keep in dark place,Inert atmosphere,Room temperature
- solubility
- DMSO (Slightly), Methanol (Slightly)
- pka
- 4.61 · 4.61±0.10(Predicted)
- form
- Crystalline Powder
- color
- Pink to grayish
- Water Solubility
- Very soluble in water.
- BRN
- 2082449 · 2082449
- Stability
- Hygroscopic
- Major Application
- peptide synthesis
- InChI
- 1S/C8H9NO2/c1-5-2-3-6(8(10)11)4-7(5)9/h2-4H,9H2,1H3,(H,10,11)
- InChIKey
- XKFIFYROMAAUDL-UHFFFAOYSA-N
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
- hs_code
- 2922499990
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36-24/25
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P280a-P304+P340-P305+P351+P338-P405-P501a-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
Chemistry & industry
Applications
Uses3-Amino-4-methylbenzoic acid is used as a starting material to synthesize cyclopropamitosene compounds, which have potential antitumour activity. 3-Amino-4-methylbenzoic acid also has some partial herbicidal activity.
Uses3-Amino-4-methylbenzoic acid, is a raw material used in synthesis. It is also used as an organic intermediate, Pharmaceutical intermediate.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
64 records
Compound notes
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