CAS 3336-16-1 2-Chloro-4-hydroxybenzonitrile (HCID 592797)

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Basic information

CAS: 3336-16-1
Standard SMILES: N#Cc1ccc(O)cc1Cl
InChIKey: BDDVAWDNVWLHDQ-UHFFFAOYSA-N
Molecular formula: C7H4ClNO
Average molar mass: 153.56 g/mol
Monoisotopic mass: 152.99814143

Names & identifiers

Preferred name: 2-Chloro-4-hydroxybenzonitrile
IUPAC: 2-chloro-4-hydroxybenzonitrile
English name: 2-CHLORO-4-HYDROXYBENZONITRILE
Molecular formula: C7H4ClNO
Molecular weight: 153.57

Names & synonyms

2-Chloro-4-hydroxybenzonitrile3336-16-1DTXSID80343866RefChem:469009DTXCID60294943628-302-33-Chloro-4-cyanophenolMFCD000521852-chloro-4-hydroxy-benzonitrileSCHEMBL4739632-chloro-4-hydroxy benzonitrile2-chloro-4-hydroxybenzenecarbonitrile

Show more names

Benzonitrile,2-chloro-4-hydroxy-2-Chloro-4-hydroxybenzonitrile 98%2-Chloro-4-hydroxybenzonitrile 98+%

AKOS009156698CS-W008114TS-02048Benzonitrile, 2-chloro-4-hydroxy-chloro-4-hydroxybenzonitrileSCHEMBL518867CL8161SBB055431

Database identifiers

CAS: 3336-16-1
PubChem CID: 592797
DTXSID: DTXSID80343866
EC Number: 628-302-3
Nikkaji: J3.782.711H

Properties

Computed structural properties

XLogP: 2.4
Topological polar surface area: 44 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 10
Formal charge: 0
Complexity: 162

Physicochemical properties

Melting point: 160 °C · 160 °C (dec.)(lit.)
Boiling point: 323.2 · 323.2±27.0 °C(Predicted)
Density: 1.41 · 1.41±0.1 g/cm3(Predicted)
storage temp.: Inert atmosphere,Room Temperature
pka: 6.88 · 6.88±0.18(Predicted)
form: powder
color: White
InChI: 1S/C7H4ClNO/c8-7-3-6(10)2-1-5(7)4-9/h1-3,10H
InChIKey: BDDVAWDNVWLHDQ-UHFFFAOYSA-N
SMILES: Oc1ccc(C#N)c(Cl)c1
CAS DataBase Reference: 3336 · 3336-16-1
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302+H312+H332-H315-H319-H335

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): 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 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. 4 (100%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
hs_code: 2926907090
risk_code: 20/21/22-36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn
safety_code: 26-37/39
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H302+H312+H332-H315-H319-H335
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P280-P301+P312-P302+P352+P312-P304+P340+P312-P305+P351+P338

Chemistry & industry

Applications

Uses2-Chloro-4-hydroxybenzonitrile is used for preparation of arylthioamides.

Uses2-Chloro-4-hydroxybenzonitrile may be used in the synthesis of 6-aminophenanthridines via Suzuki-Miyaura coupling reaction. It may be used in the preparation of 5-bromo-2-chloro-4-hydroxybenzonitrile.