3,5-Dichlorobenzonitrile

HCID 81052CAS 6575-00-4
Substructure searchFind similar structures

Basic information

Standard SMILES
N#Cc1cc(Cl)cc(Cl)c1
InChIKey
PUJSUOGJGIECFQ-UHFFFAOYSA-N
Molecular formula
C7H3Cl2N
Average molar mass
172.01 g/mol
Monoisotopic mass
170.96425446

Overview

structure in first source

Names & identifiers

Preferred name
3,5-Dichlorobenzonitrile
IUPAC
3,5-dichlorobenzonitrile
English name
3,5-Dichlorobenzonitrile
Molecular formula
C7H3Cl2N
Molecular weight
172.01

Names & synonyms

3,5-Dichlorobenzonitrile6575-00-4Benzonitrile, 3,5-dichloro-EY25KS4R7XNSC-109596DTXSID00215950RefChem:91487DTXCID30138441229-495-33,5-Dichloro-benzonitrileEINECS 229-495-3MFCD00001800
Show more names
3,5-Dichlorobenzonit3,5-dichlorobenzenenitrile3,5-Dichlorobenzonitrile>Benzonitrile, 3,5-dichloro-3,5-Dichlorobenzonitrile 97%3,5-Dichlorobenzonitrile,97%13C6]-3,5-Dichlorobenzonitrile6-chloro-1,3-diethylpyrimidine-2,4-dione
UNII-EY25KS4R7XSCHEMBL633226AI3-344633,5-dichlorobenzenecarbonitrile3,5-Dichlorobenzonitrile, 97%CL8178CS-W017636NSC 109596

Database identifiers

CAS
6575-00-4
PubChem CID
81052
DTXSID
DTXSID00215950
ChEMBL
CHEMBL51500
UNII
EY25KS4R7X
EC Number
229-495-3
Nikkaji
J149.835E

Properties

Computed structural properties

XLogP
2.9
Topological polar surface area
23.8 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
1
Rotatable bonds
0
Heavy atoms
10

Physicochemical properties

Melting point
64 · 64-66 °C (lit.)
Boiling point
283.76 °C · 283.76°C (rough estimate)
Density
1.498 · 1.4980 (rough estimate)
refractive index
1.6 · 1.6000 (estimate)
storage temp.
Sealed in dry,Room Temperature
solubility
Chloroform, Methanol (Slightly)

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302+H312+H332 (14.5%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]

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 55 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory InformationStatus: Active Update: 17-12-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/30274
Hazard Classes and CategoriesAcute Tox. 4 (96.4%)

Safety data

PPE
dust mask type N95 (US), Eyeshields, Gloves
wgk
3
tsca
N
ridadr
3276
hs_code
29269090
risk_code
20/21/22-36/37/38

Chemistry & industry

Applications

Uses3,5-Dichlorobenzonitrile was used as internal standard during the programmed temperature vaporization-GC-MS determination of dichlobenil and 2,6-dichlorobenzamide in onions.

Upstream & downstream products

Suppliers50 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]
郑州阿尔法化工有限公司+86-18530059196 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
宁波振岳医药科技有限公司19817745290 · [email protected]

Related reactions

11 records
New reaction record

Linked notes

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