1,4-Dicyanobenzene

HCID 12172
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Basic information

CAS
623-26-7
Standard SMILES
N#Cc1ccc(C#N)cc1
InChIKey
BHXFKXOIODIUJO-UHFFFAOYSA-N
Molecular formula
C8H4N2
Average molar mass
128.13 g/mol
Monoisotopic mass
128.03744813

Overview

occupational marker compound

Names & identifiers

Preferred name
1,4-Dicyanobenzene
IUPAC
benzene-1,4-dicarbonitrile
English name
1,4-Dicyanobenzene
Molecular formula
C8H4N2
Molecular weight
128.13

Names & synonyms

Terephthalonitrile1,4-Dicyanobenzene623-26-71,4-BENZENEDICARBONITRILE4-Cyanobenzonitrile1,4-Benzodinitrilep-PhthalodinitrileTerephthalodinitrilep-BenzenedinitrileTereftalodinitrilTerephthalic acid dinitrileTereftalonitril
Show more names
BENZENE-1,4-DICARBONITRILE1,4-Dycyanobenzenep-Dicyanobenzenep-Pdnp-Dicyanobezene4-DicyanobenzeneP-PHTHALONITRILE
TerephthalodinitrilNitril kyseliny tereftaloveE6ITH5CIS3NSC-78439NSC-144977DTXSID1060768RefChem:416739DTXCID7043299

Database identifiers

CAS
623-26-7
PubChem CID
12172
DTXSID
DTXSID1060768
ChEMBL
CHEMBL3248224
UNII
E6ITH5CIS3
EC Number
210-783-2
Nikkaji
J2.091E

Properties

Computed structural properties

XLogP
0.9
Topological polar surface area
47.6 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
2
Rotatable bonds
0
Heavy atoms
10

Experimental & physicochemical properties

Chemical ClassesNitrogen Compounds -> Nitriles
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
LogP0.93
Vapor Pressure0.00569 [mmHg]
Physical DescriptionLight yellow powder; [Sigma-Aldrich MSDS]

Physicochemical properties

Melting point
221 · 221-225 °C (lit.)
Boiling point
227.54 °C · 227.54°C (rough estimate)
Density
1.3 g/cm3 · 1.3g/cm3(25℃)
vapor density
4.42 · 4.42
refractive index
1.6231 · 1.6231 (estimate)
storage temp.
Sealed in dry,Room Temperature

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (97.7%): Causes skin irritation [Warning Skin corrosion/irritation]

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

Aggregated GHS information provided per 43 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory Information · 2 items

Status: Active Update: 21-03-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/27971

1,4-Benzenedicarbonitrile: Does not have an individual approval but may be used under an appropriate group standard

Hazards Summary · 1 item

Changes of the liver, thyroid, and kidney observed in 28-day oral study of rats; Oral LD50 (rat) approximately 2,000 mg/kg; [ToxPlanet: JECDB] A mild eye irritant; Causes ptosis, muscle weakness, and acute pulmonary edema in intraperitoneal lethal-dose studies of rats; [RTECS] A skin and strong eye irritant; [Sigma-Aldrich MSDS] See m-Phthalodinitrile.

Hazard Classes and CategoriesSkin Irrit. 2 (97.7%)

Safety data

wgk
2
tsca
TSCA listed
rtecs
CZ1925000
ridadr
3439
hs_code
29269095
Toxicity
LD50 orl-rat: >6400 mg/kg ZAARAM 19,225,69

Chemistry & industry

Uses & manufacturing

UsesOccupational marker compound. [ChemIDplus]
General Manufacturing Information1,4-Benzenedicarbonitrile: ACTIVE

Applications

Uses1,4-dicyanobenzene as a new internal standard in utilizing solid-state infrared intensity methods for the determination of thiocyanate bonding. Used as photosensitizer in [2+2] cycloadditions, nitrile building block.

Upstream & downstream products

Suppliers100 total

国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
上海协瑞实业发展有限公司021-64695700 · [email protected]
石家庄华锐科技有限公司0311-85106800 · [email protected]

Related reactions

54 records
New reaction record

Compound notes

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