CAS 66108-30-3 2'-Hydroxy-5'-methyl-3'-nitroacetophenone (HCID 736162)

Names & identifiers

Preferred name: 2'-Hydroxy-5'-methyl-3'-nitroacetophenone
IUPAC: 1-(2-hydroxy-5-methyl-3-nitrophenyl)ethanone
English name: 2'-Hydroxy-5'-methyl-3'-nitroacetophenone
Molecular formula: C9H9NO4
Molecular weight: 195.17

Names & synonyms

66108-30-32'-Hydroxy-5'-methyl-3'-nitroacetophenoneDTXSID90352944RefChem:439680DTXCID30304008625-607-31-(2-hydroxy-5-methyl-3-nitrophenyl)ethanone2-hydroxy-5-methyl-3-nitroacetophenone1-(2-hydroxy-5-methyl-3-nitrophenyl)ethan-1-one2-ACETYL-4-METHYL-6-NITROPHENOLMFCD00192216SCHEMBL4132017

Show more names

LABOTEST-BB LT004523522-Hydroxy-5-methyl-4-nitroacetophenone2'-Hydroxy-5'-methyl-3'-nitroacetophenone >2'-Hydroxy-5'-methyl-3'-nitroacetophenone, 99%,Ethanone, 1-(2-hydroxy-5-methyl-3-nitrophenyl)-2′-Hydroxy-5′-methyl-3′-nitroacetophenone, CAS 66108-30-3

AKOS006220491AKOS0159124892'-Hydroxy-5'-methyl-3'-nitroacetophenone, 99%1-acetyl-2-hydroxy-5-methyl-3-nitrobenzene1-(5-met1-(2-hydroxy-5-methyl-3-nitro-phenyl)ethanoneEthanone,1-(2-hydroxy-5-methyl-3-nitrophenyl)-SCHEMBL17347339

Database identifiers

CAS: 66108-30-3
PubChem CID: 736162
DTXSID: DTXSID90352944
EC Number: 625-607-3
Nikkaji: J879.310G

Properties

Computed structural properties

XLogP: 2
Topological polar surface area: 83.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 1
Heavy atoms: 14
Formal charge: 0
Complexity: 248

Physicochemical properties

Melting point: 133 · 133-136 °C(lit.)
Boiling point: 254 · 254.0±35.0 °C(Predicted)
Density: 1.323 · 1.323±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C, stored under nitrogen
pka: 7 · 7+-.0.38(Predicted)
form: powder to crystal
color: Light yellow to Yellow to Orange
InChI: InChI=1S/C9H9NO4/c1-5-3-7(6(2)11)9(12)8(4-5)10(13)14/h3-4,12H,1-2H3
InChIKey: XSHQMMIEZHWNAK-UHFFFAOYSA-N
SMILES: C(=O)(C1=CC(C)=CC([N+]([O-])=O)=C1O)C
CAS DataBase Reference: 66108 · 66108-30-3(CAS DataBase Reference)
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-P264-P271-P280-P302+P352-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 · 26-36
WGK Germany: 3 · 3
HS Code: 29147000 · 29147000
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.8%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.