5-Bromo-2-methoxynicotinonitrile

HCID 26369922CAS 941294-54-8

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Basic information

Standard SMILES: COc1ncc(Br)cc1C#N
InChIKey: FRKLCMNRGGZZTQ-UHFFFAOYSA-N
Molecular formula: C7H5BrN2O
Average molar mass: 213.03 g/mol
Monoisotopic mass: 211.95852488

Names & identifiers

Preferred name: 5-Bromo-2-methoxynicotinonitrile
IUPAC: 5-bromo-2-methoxypyridine-3-carbonitrile
English name: 5-Bromo-3-cyano-2-methoxypyridine
Molecular formula: C7H5BrN2O
Molecular weight: 213.03

Names & synonyms

5-Bromo-2-methoxynicotinonitrileRefChem:533306688-572-3941294-54-85-bromo-2-methoxypyridine-3-carbonitrileMFCD09801047SCHEMBL323094SCHEMBL31294273DTXSID106500155-bromo-2-methoxy-nicotinonitrileFRKLCMNRGGZZTQ-UHFFFAOYSA-NAKOS015834716

Show more names

5-Bromo-3-cyano-2-methoxypyridine3-Bromo-5-cyano-6-methoxypyridine5-Bromo-2-methoxynicotinonitrile98%5-Bromo-2-methoxy-3-pyridinecarbonitrile3-Pyridinecarbonitrile, 5-bromo-2-methoxy-5-Bromo-2-methoxypyridine-3-carbonitrile, 5-Bromo-3-cyano-2-methoxypyridine

AC-9432CS-W000215PB25175PS-3459SY024394DB-079785CS-00374055-Bromo-2-methoxypyridine-3-carbonitrile, 97%

Database identifiers

CAS: 941294-54-8
PubChem CID: 26369922
DTXSID: DTXSID10650015
EC Number: 688-572-3

Properties

Computed structural properties

XLogP: 1.6
Topological polar surface area: 45.9 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 11
Formal charge: 0
Complexity: 177

Physicochemical properties

Melting point: 110 · 110-115°C
Boiling point: 267 ℃ · 267℃
Density: 1.65 · 1.65
Flash point: 115 ℃ · 115℃
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
form: solid
pka: -2.4 · -2.40±0.20(Predicted)
color: white
InChI: 1S/C7H5BrN2O/c1-11-7-5(3-9)2-6(8)4-10-7/h2,4H,1H3
InChIKey: FRKLCMNRGGZZTQ-UHFFFAOYSA-N
SMILES: COc1ncc(Br)cc1C#N
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 5 · GHS05,GHS06
Signal word: Danger
Hazard statements: 301 · H301-H315-H318-H335
Precautionary statements: 280 · P280-P301+P310+P330-P302+P352-P305+P351+P338+P310
target organs: Respiratory system
Hazard Codes: Xi,T
Risk Statements: 25 · 25-36/37/38
Safety Statements: 26 · 26-36-45
RIDADR: 2811 · UN 2811 6.1 / PGIII
WGK Germany: 3 · 3
HS Code: 2933399990 · 2933399990
Storage Class: 6.1 C · 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard Classifications: 3 OralEye · Acute Tox. 3 OralEye Dam. 1Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 3 (100%)

Safety data

wgk: 3
ridadr: UN 2811 6.1 / PGIII
hs_code: 2933399990
risk_code: 25-36/37/38
Signal word: Danger
Symbol(GHS): GHS05,GHS06
hazard_code: Xi,T
safety_code: 26-36-45
Storage Class: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
target organs: Respiratory system
Hazard statements: H301-H315-H318-H335
Hazard Classifications: Acute Tox. 3 OralEye Dam. 1Skin Irrit. 2STOT SE 3
Precautionary statements: P280-P301+P310+P330-P302+P352-P305+P351+P338+P310