4-Hydroxy-3-nitrobenzonitrile

HCID 76758

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Basic information

CAS: 3272-08-0
Standard SMILES: N#Cc1ccc(O)c([N+](=O)[O-])c1
InChIKey: INBLGVOPOSGVTA-UHFFFAOYSA-N
Molecular formula: C7H4N2O3
Average molar mass: 164.12 g/mol
Monoisotopic mass: 164.02219199

Names & identifiers

Preferred name: 4-Hydroxy-3-nitrobenzonitrile
IUPAC: 4-Hydroxy-3-nitrobenzonitrile
English name: 4-Hydroxy-3-nitrobenzonitrile
Molecular formula: C7H4N2O3
Molecular weight: 164.12

Names & synonyms

2-NITRO-4-CYANOPHENOL4-CYANO-2-NITROPHENOL4-cyano-2-nitrophenolate4-HYDROXY-3-NITROBENZONITRILE3-Nitro-4-hydroxybenzonitrileBenzonitrile, 4-hydroxy-3-nitro-4-HYDROXY-3-NITROBENZONITRILE 97%4-Hydroxy-3-nitrobenzonitrile,97%4-BROMO-2,6-DIETHOXY-1-NITROBENZENE4-Hydroxy-3-nitrobenzonitrile ISO 9001：2015 REACH

Database identifiers

CAS: 3272-08-0
PubChem CID: 76758
DTXSID: DTXSID60186394
UNII: PCQ4PKY4SY
EC Number: 221-899-8
Nikkaji: J262.374I

Properties

Physicochemical properties

Melting point: 146 · 146-148 °C (lit.)
Boiling point: 291.56 °C · 291.56°C (rough estimate)
Density: 1.5018 · 1.5018 (rough estimate)
refractive index: 1.53 · 1.5300 (estimate)
storage temp.: Sealed in dry,Room Temperature
pka: 4.66 · 4.66±0.14(Predicted)
Appearance: Light yellow to yellow Solid
InChI: InChI=1S/C7H4N2O3/c8-4-5-1-2-7(10)6(3-5)9(11)12/h1-3,10H
InChIKey: INBLGVOPOSGVTA-UHFFFAOYSA-N
SMILES: C(#N)C1=CC=C(O)C([N+]([O-])=O)=C1
CAS DataBase Reference: 3272 · 3272-08-0(CAS DataBase Reference)
FDA UNII: 4 PKY4SY · PCQ4PKY4SY
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302+H312+H332-H315-H319-H335
Precautionary statements: 261 · P261-P280-P301+P312-P302+P352+P312-P304+P340+P312-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xn
Risk Statements: 20 · 20/21/22-36/37/38
Safety Statements: 26 · 26-37/39-36/37/39-24/25
WGK Germany: 3 · 3
HS Code: 29269090 · 29269090
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 DermalAcute · Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
hs_code: 29269090
risk_code: 20/21/22-36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn
safety_code: 26-37/39-36/37/39-24/25
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H302+H312+H332-H315-H319-H335
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P280-P301+P312-P302+P352+P312-P304+P340+P312-P305+P351+P338

Chemistry & industry

Applications

Uses4-Hydroxy-3-nitrobenzonitrile may be used in the synthesis of:3-azido-4-methoxybenzonitrile4-methoxy-3-nitrobenzonitrileethyl [2,2-dimethyl-6-(Δ2-thiazolin-2-yl)-4H-l,4-benzoxazin-3-one-4-yl]butyrate

General Description4-Hydroxy-3-nitrobenzonitrile is one of the main photoproduct formed during hotolytic destruction of herbicide bromoxynil.