3-Hydroxy-4-methyl-2-nitrobenzoic acid

HCID 81374

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Basic information

CAS: 6946-15-2
Standard SMILES: Cc1ccc(C(=O)O)c([N+](=O)[O-])c1O
InChIKey: HEKGHQKEERXLOI-UHFFFAOYSA-N
Molecular formula: C8H7NO5
Average molar mass: 197.14 g/mol
Monoisotopic mass: 197.03242232

Names & identifiers

Preferred name: 3-Hydroxy-4-methyl-2-nitrobenzoic acid
IUPAC: 3-hydroxy-4-methyl-2-nitrobenzoic acid
English name: 3-HYDROXY-4-METHYL-2-NITROBENZOIC ACID
Molecular formula: C8H7NO5
Molecular weight: 197.14

Names & synonyms

3-Hydroxy-4-methyl-2-nitrobenzoic acid6946-15-2EINECS 230-105-9DTXSID70219622NSC 53198RefChem:94163DTXCID20142113230-105-9InChI=1/C8H7NO5/c1-4-2-3-5(8(11)12)6(7(4)10)9(13)14/h2-3,10H,1H3,(H,11,123-Hydroxy-4-methyl-2-nitro-benzoic acidMFCD00007106NSC53198

Show more names

2-NITRO-3-HYDROXY-4-METHYL-BENZOIC ACIDcopper 2,3,4,5,6,7-hexahydroxyheptanoate

2-NITRO-3-HYDROXY-4-METHYLBENZOIC ACIDSCHEMBL5035093-HYDROXY-4-METHYL-2-NITROBENZOICACIDBenzoic acid, 3-hydroxy-4-methyl-2-nitro-Benzoic acid,3-hydroxy-4-methyl-2-nitro-ALBB-036637NSC-53198AKOS015889305

Database identifiers

CAS: 6946-15-2
PubChem CID: 81374
DTXSID: DTXSID70219622
EC Number: 230-105-9
Nikkaji: J265.567E

Properties

Computed structural properties

XLogP: 1.8
Topological polar surface area: 103 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 5
Rotatable bonds: 1
Heavy atoms: 14
Formal charge: 0
Complexity: 249

Physicochemical properties

Melting point: 185 · 185-187 °C (lit.)
Boiling point: 379.7 · 379.7±42.0 °C(Predicted)
Density: 1.534 · 1.534±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
pka: 2.24 · 2.24±0.25(Predicted)
Appearance: Light yellow to yellow Solid
optical activity: 0.2344 ° · 0.2344°(C=1.0026g/100ml CHCL3)
InChI: 1S/C8H7NO5/c1-4-2-3-5(8(11)12)6(7(4)10)9(13)14/h2-3,10H,1H3,(H,11,12)
InChIKey: HEKGHQKEERXLOI-UHFFFAOYSA-N
SMILES: Cc1ccc(C(O)=O)c(c1O)[N+]([O-])=O
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-37/39
WGK Germany: 3 · 3
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 items

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 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.