2-Hydroxy-4-nitrobenzonitrile

HCID 286148

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Basic information

CAS: 39835-14-8
Standard SMILES: N#Cc1ccc([N+](=O)[O-])cc1O
InChIKey: DZNPHVPBCNZVGW-UHFFFAOYSA-N
Molecular formula: C7H4N2O3
Average molar mass: 164.12 g/mol
Monoisotopic mass: 164.02219199

Names & identifiers

Preferred name: 2-Hydroxy-4-nitrobenzonitrile
IUPAC: 2-hydroxy-4-nitrobenzonitrile
English name: 2-HYDROXY-4-NITROBENZONITRILE
Molecular formula: C7H4N2O3
Molecular weight: 164.12

Names & synonyms

2-hydroxy-4-nitrobenzonitrile39835-14-82-Cyano-5-nitrophenolMFCD022588752-Hydroxy-4-nitro-benzonitrile39035-14-8Benzonitrile, 2-hydroxy-4-nitro-NSC1439814-nitro-2-hydroxybenzonitrileSCHEMBL361541DTXSID70960400DZNPHVPBCNZVGW-UHFFFAOYSA-N

Show more names

2-HYDROXY-4-NITROBENZONITRILE 98%JRH-04201, 2-Hydroxy-4-nitrobenzonitrile, 97%

CL9070AKOS006223876FH70360NSC 143981NSC-143981AC-26136AS-46196SY238455

Database identifiers

CAS: 39835-14-8
PubChem CID: 286148
DTXSID: DTXSID70960400
EC Number: 672-564-1
Nikkaji: J484.054B

Properties

Computed structural properties

XLogP: 2.3
Topological polar surface area: 89.8 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 0
Heavy atoms: 12
Formal charge: 0
Complexity: 227

Physicochemical properties

Melting point: 160 · 160-161°C
storage temp.: Sealed in dry,Room Temperature
form: solid
Appearance: Light brown to brown Solid
InChI: 1S/C7H4N2O3/c8-4-5-1-2-6(9(11)12)3-7(5)10/h1-3,10H
InChIKey: DZNPHVPBCNZVGW-UHFFFAOYSA-N
SMILES: OC1=C(C#N)C=CC([N+]([O-])=O)=C1
CAS DataBase Reference: 39835 · 39835-14-8(CAS DataBase Reference)
UNSPSC Code: 12352200 · 12352200
NACRES: 21 · NA.21
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H332-H335
Precautionary statements: 261 · P261-P280-P305+P351+P338
Hazard Codes: Xi
Risk Statements: 36 · 36
Safety Statements: 26 · 26
WGK Germany: 3 · WGK 3
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 · Eye Irrit. 2

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (50%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (50%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (50%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 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.