2-Methoxy-4-nitrobenzonitrile

HCID 291867

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Basic information

CAS: 101084-96-2
Standard SMILES: COc1cc([N+](=O)[O-])ccc1C#N
InChIKey: MLIKCKXLGYEGAO-UHFFFAOYSA-N
Molecular formula: C8H6N2O3
Average molar mass: 178.14 g/mol
Monoisotopic mass: 178.03784205

Names & identifiers

Preferred name: 2-Methoxy-4-nitrobenzonitrile
IUPAC: 2-methoxy-4-nitrobenzonitrile
English name: 2-Cyano-5-nitroanisole
Molecular formula: C8H6N2O3
Molecular weight: 178.14

Names & synonyms

2-Methoxy-4-nitrobenzonitrile101084-96-2DTXSID20303222RefChem:262586DTXCID10254355627-141-62-Cyano-5-nitroanisoleMFCD02093781Benzonitrile, 2-methoxy-4-nitro-2-Methoxy-4-nitro-benzonitrileNSC157423SCHEMBL1644299

Show more names

2-Methoxy-4-nitrobenzonitrile,98%2-Methoxy-4-nitrobenzonitrile 99%2- methoxy -4- nitrobenzene nitrile

MLIKCKXLGYEGAO-UHFFFAOYSA-N2-(methyloxy)-4-nitrobenzonitrileBEA084962-Methoxy-4-nitrobenzonitrile, 98%AKOS005147348AKOS015889422NSC-157423PS-10554

Database identifiers

CAS: 101084-96-2
PubChem CID: 291867
DTXSID: DTXSID20303222
EC Number: 627-141-6
Nikkaji: J180.831A

Properties

Computed structural properties

XLogP: 1.9
Topological polar surface area: 78.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 1
Heavy atoms: 13
Formal charge: 0
Complexity: 240

Physicochemical properties

Melting point: 177 · 177-180 °C (lit.)
Boiling point: 364.5 · 364.5±27.0 °C(Predicted)
Density: 1.32 · 1.32
storage temp.: Sealed in dry,Room Temperature
form: powder to crystal
color: Light yellow to Yellow to Orange
λmax: 335 nm · 335nm(MeOH)(lit.)
InChI: 1S/C8H6N2O3/c1-13-8-4-7(10(11)12)3-2-6(8)5-9/h2-4H,1H3
InChIKey: MLIKCKXLGYEGAO-UHFFFAOYSA-N
SMILES: COc1cc(ccc1C#N)[N+]([O-])=O
CAS DataBase Reference: 101084 · 101084-96-2
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 · 26-36
RIDADR: 3439 · UN3439
WGK Germany: 3 · 3
HazardClass: 6.1 · 6.1
PackingGroup: III
HS Code: 2926907090 · 2926907090
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

GHS classification

GHS Classification · 4 items

Warning

H302 (97.8%): Harmful if swallowed [Warning Acute toxicity, oral]

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 46 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (97.8%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
ridadr: UN3439
hs_code: 2926907090
risk_code: 20/21/22-36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn
safety_code: 26-36
hazard_class: 6.1
Storage Class: 11 - Combustible Solids
packing_group: III
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