2-Amino-4,5-dimethoxybenzonitrile

HCID 735967

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Basic information

CAS: 26961-27-3
Standard SMILES: COc1cc(N)c(C#N)cc1OC
InChIKey: BJAYMNUBIULRMF-UHFFFAOYSA-N
Molecular formula: C9H10N2O2
Average molar mass: 178.19 g/mol
Monoisotopic mass: 178.07422756

Names & identifiers

Preferred name: 2-Amino-4,5-dimethoxybenzonitrile
IUPAC: 2-amino-4,5-dimethoxybenzonitrile
English name: 2-Amino-4,5-dimethoxybenzonitrile
Molecular formula: C9H10N2O2
Molecular weight: 178.19

Names & synonyms

2-Amino-4,5-dimethoxybenzonitrile26961-27-3DTXSID80352892RefChem:463999DTXCID90303956608-025-46-Aminoveratronitrile2-Cyano-4,5-Dimethoxyaniline4-Amino-5-cyanoveratroleMFCD00058682Benzonitrile, 2-amino-4,5-dimethoxy-4,5-dimethoxy-2-aminobenzonitrile

Show more names

TIMTEC-BB SBB002931LABOTEST-BB LT000807105-diMethoxybenzonitrileBenzonitrile,2-aMino-4,5-diMethoxy-2-AMINO-4 5-DIMETHOXYBENZONITRILE 96%2-AMINO-4,5-DIMETHOXYBENZONITRILE TECHN. 95%

3,4-dimethoxy-6-aminobenzonitrileSTK776272MB00492PS-61972-amino-4,5-dimethoxybenzenecarbonitrile2-amino-4,5-dimethoxy-benzonitrileAM61875FT-0617193

Database identifiers

CAS: 26961-27-3
PubChem CID: 735967
DTXSID: DTXSID80352892
EC Number: 608-025-4
Nikkaji: J1.250.327J

Properties

Computed structural properties

XLogP: 1.5
Topological polar surface area: 68.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 2
Heavy atoms: 13
Formal charge: 0
Complexity: 211

Physicochemical properties

Melting point: 96 · 96-101 °C(lit.)
Boiling point: 346.6 · 346.6±42.0 °C(Predicted)
Density: 1.2 · 1.20±0.1 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
form: powder
pka: 1.99 · 1.99±0.10(Predicted)
color: Cream
BRN: 2372149 · 2372149
CAS DataBase Reference: 26961 · 26961-27-3(CAS DataBase Reference)
Symbol(GHS): 6 · GHS06
Signal word: Warning
Hazard statements: 302 · H302-H312-H331
Precautionary statements: 261 · P261-P280h-P304+P340-P311a-P405-P501a
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36
RIDADR: 3276 · 3276
WGK Germany: 3 · 3
Hazard Note: Irritant
HazardClass: 6.1 · 6.1
PackingGroup: III
HS Code: 2926907090 · 2926907090
Limited Quantities: 5 kg · 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (11.1%): 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 45 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 (11.1%)

Safety data

wgk: 3
ridadr: 3276
hs_code: 2926907090
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS06
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-36
hazard_class: 6.1
packing_group: III
Hazard statements: H302-H312-H331
Limited Quantities: 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Precautionary statements: P261-P280h-P304+P340-P311a-P405-P501a