Basic information
- Standard SMILES
Cc1c(N)cccc1C(=O)O- InChIKey
BYHMLZGICSEKIY-UHFFFAOYSA-N- Molecular formula
- C8H9NO2
- Average molar mass
- 151.16 g/mol
Names & identifiers
- Preferred name
- 3-Amino-2-methylbenzoic acid
- IUPAC
- 3-amino-2-methylbenzoic acid
- English name
- 3-Amino-2-methylbenzoic acid
- Molecular formula
- C8H9NO2
- Molecular weight
- 151.16
Names & synonyms
3-Amino-2-methylbenzoic acid52130-17-3RefChem:497055610-787-82-methyl-3-aminobenzoic acid3-Amino-o-toluic acidBenzoic acid, 3-amino-2-methyl-MFCD000750263-Amino-2-methylbenzoicacidSCHEMBL412192STL139806BS-3834
Show more names
H(3)-ATL(2)-OH3-Amino-o-toluic2-Methyl-3-amino3-Amino-2-methyLH-(3)ABZ(2-ME)-OHGlucagon Impurity 33-Amino-2-methylbenz3-AMINO-2-TOLUIC ACID2-Methyl-3-aMino acid
EN300-66499A7660AM20050193FT-0615049SCHEMBL1803908SCHEMBL8480936SCHEMBL29622715CK2223
Database identifiers
- CAS
52130-17-3- PubChem CID
- 2733699
- EC Number
- 610-787-8
- Nikkaji
- J89.676D
Properties
Computed structural properties
- XLogP
- 1.1
- 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
- 178 · 178-181 °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
- almost transparency in hot Methanol
- form
- powder to crystal
- pka
- 3.09 · 3.09±0.10(Predicted)
- color
- White to Light yellow to Light orange
- BRN
- 2803090 · 2803090
- InChI
- InChI=1S/C8H9NO2/c1-5-6(8(10)11)3-2-4-7(5)9/h2-4H,9H2,1H3,(H,10,11)
- InChIKey
- BYHMLZGICSEKIY-UHFFFAOYSA-N
- SMILES
- C(O)(=O)C1=CC=CC(N)=C1C
- CAS DataBase Reference
- 52130 · 52130-17-3(CAS DataBase Reference)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P305+P351+P338-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P280h
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-36-37/39
- WGK Germany
- 3 · 3
- HS Code
- 29224999 · 29224999
Safety & regulation
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
- wgk
- 3
- hs_code
- 29224999
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36-37/39
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P280h
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Downstream products
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