5-Chloro-2-methoxybenzonitrile

HCID 2800979

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Basic information

CAS: 55877-79-7
Standard SMILES: COc1ccc(Cl)cc1C#N
InChIKey: LREABOKKLIVXNA-UHFFFAOYSA-N
Molecular formula: C8H6ClNO
Average molar mass: 167.59 g/mol
Monoisotopic mass: 167.01379149

Names & identifiers

Preferred name: 5-Chloro-2-methoxybenzonitrile
IUPAC: 5-chloro-2-methoxybenzonitrile
English name: 5-CHLORO-2-METHOXYBENZONITRILE
Molecular formula: C8H6ClNO
Molecular weight: 167.59

Names & synonyms

5-chloro-2-methoxybenzonitrile55877-79-7LREABOKKLIVXNA-UHFFFAOYSA-DTXSID30384204RefChem:102314DTXCID00335228611-331-0InChI=1/C8H6ClNO/c1-11-8-3-2-7(9)4-6(8)5-10/h2-4H,1H3LREABOKKLIVXNA-UHFFFAOYSA-NMFCD000528675-Chloro-2-methoxy-benzonitrile5-chloro-2-methoxybenzenecarbonitrile

Show more names

5-chloro-o-anisonitrile5-Chloro-2-methoxybenzonitril2-METHOXY-5-CHLOROBENZONITRILE

Benzonitrile, 5-chloro-2-methoxy-4-Chloro-2-cyanoanisoleSCHEMBL945003orb3030281SCHEMBL29615609Fr14093CL8226SBB055247

Database identifiers

CAS: 55877-79-7
PubChem CID: 2800979
DTXSID: DTXSID30384204
EC Number: 611-331-0
Nikkaji: J2.644.643K

Properties

Computed structural properties

XLogP: 2.2
Topological polar surface area: 33 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 11
Formal charge: 0
Complexity: 174

Physicochemical properties

Melting point: 96 °C · 96 °C
Boiling point: 267 ℃ · 267℃
Density: 1.25 · 1.25
Flash point: 115 ℃ · 115℃
storage temp.: Sealed in dry,Room Temperature
form: crystalline powder
color: Cream
Water Solubility: Insoluble in water.
BRN: 3245801 · 3245801
InChI: InChI=1S/C8H6ClNO/c1-11-8-3-2-7(9)4-6(8)5-10/h2-4H,1H3
InChIKey: LREABOKKLIVXNA-UHFFFAOYSA-N
SMILES: C(#N)C1=CC(Cl)=CC=C1OC
CAS DataBase Reference: 55877 · 55877-79-7(CAS DataBase Reference)
Symbol(GHS): 6 · GHS06
Signal word: Danger
Hazard statements: 301 · H301-H312-H315-H319-H332-H335
Precautionary statements: 261 · P261-P280-P301+P310a-P305+P351+P338-P405-P501a
Risk Statements: 20 · 20/21/22-36/37/38
Safety Statements: 26 · 26-36/37/39-45
RIDADR: 3276 · 3276
HazardClass: 6.1 · 6.1
PackingGroup: III
HS Code: 2926907090 · 2926907090

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

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

P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 6 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.