CAS 886364-86-9 5-Bromo-4-methylpyridine-2-carbonitrile (HCID 53395468)

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Basic information

CAS: 886364-86-9
Standard SMILES: Cc1cc(C#N)ncc1Br
InChIKey: JAQLBGDFALXUMV-UHFFFAOYSA-N
Molecular formula: C7H5BrN2
Average molar mass: 197.03 g/mol
Monoisotopic mass: 195.96361

Names & identifiers

Preferred name: 5-Bromo-4-methylpyridine-2-carbonitrile
IUPAC: 5-bromo-4-methylpyridine-2-carbonitrile
English name: 5-Bromo-4-methyl-pyridine-2-carbonitrile
Molecular formula: C7H5BrN2
Molecular weight: 197.03

Names & synonyms

886364-86-95-Bromo-4-methylpyridine-2-carbonitrileDTXSID10694156RefChem:301910DTXCID20644905691-626-95-Bromo-4-methylpicolinonitrile5-Bromo-2-cyano-4-methylpyridine5-BROMO-4-METHYL-2-PYRIDINECARBONITRILE5-bromo-4-methyl-pyridine-2-carbonitrileMFCD07375090SCHEMBL153228

Show more names

1021065-Bromo-2-cyano-4-methyL2-Cyano-4-methyl-5-bromopyridine5-Bromo-4-methyl-2-cyanopyridine2-CYANO-5-BROMO-4-METHYL PYRIDINE2-Pyridinecarbonitrile, 5-bromo-4-methyl-

JAQLBGDFALXUMV-UHFFFAOYSA-NAKOS006286089AB41150CS-W019687FS-3207SY065579DB-078045F079169

Database identifiers

CAS: 886364-86-9
PubChem CID: 53395468
DTXSID: DTXSID10694156
EC Number: 691-626-9

Properties

Computed structural properties

XLogP: 2
Topological polar surface area: 36.7 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 10
Formal charge: 0
Complexity: 160

Physicochemical properties

Boiling point: 293.3 · 293.3±35.0 °C(Predicted)
Density: 1.61 · 1.61±0.1 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
pka: -2.02 · -2.02±0.18(Predicted)
form: powder
color: grey
InChI: InChI=1S/C7H5BrN2/c1-5-2-6(3-9)10-4-7(5)8/h2,4H,1H3
InChIKey: JAQLBGDFALXUMV-UHFFFAOYSA-N
SMILES: C1(C#N)=NC=C(Br)C(C)=C1
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302+H332-H315-H319-H335
Precautionary statements: 260 · P260-P280-P312
Hazard Codes: Xn
Risk Statements: 22 · 22-37/38-41
Safety Statements: 26 · 26-39

Safety & regulation

GHS classification

GHS Classification · 5 items

Danger

H301 (97.4%): Toxic if swallowed [Danger Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H318 (97.4%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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 39 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.