Basic information
- CAS
6574-99-8- Standard SMILES
N#Cc1ccc(Cl)c(Cl)c1- InChIKey
KUWBYWUSERRVQP-UHFFFAOYSA-N- Molecular formula
- C7H3Cl2N
- Average molar mass
- 172.01 g/mol
- Monoisotopic mass
- 170.96425446
Names & identifiers
- Preferred name
- 3,4-Dichlorobenzonitrile
- IUPAC
- 3,4-dichlorobenzonitrile
- English name
- 3,4-Dichlorobenzonitrile
- Molecular formula
- C7H3Cl2N
- Molecular weight
- 172.01
Names & synonyms
3,4-Dichlorobenzonitrile6574-99-8Benzonitrile, 3,4-dichloro-3,4-dichloro benzonitrileE3NZ9X3XQZEINECS 229-494-8DTXSID90215944EC 229-494-8RefChem:91025DTXCID20138435229-494-8KUWBYWUSERRVQP-UHFFFAOYSA-N
Show more names
BUTTPARK 87\02-723,4-Dichlorobenzonit3,4-Dichlorbenzonitril3,4-Dichlorobenzonitrle3,4-Dichlorobenzonitrile>3,4-Dichlorobenzonitrile 97%Cyhalofop-butyl intermediate3,4-Dichlorobenzonitrile ,99%
MFCD00016379UNII-E3NZ9X3XQZ3,4-Dichlorobenzonitrile, 97%AKOS001060496PS-3373AC-15864SY013672D3415
Database identifiers
- CAS
6574-99-8- PubChem CID
- 81051
- DTXSID
DTXSID90215944- UNII
- E3NZ9X3XQZ
- EC Number
- 229-494-8
- Nikkaji
- J225.195G
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 23.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 0
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 160
Experimental & physicochemical properties
LogP2.98
Physicochemical properties
- Melting point
- 74 · 74-78 °C (lit.)
- Boiling point
- 129 · 129-130 °C(Press: 0.01 Torr)
- Density
- 1.4 · 1.40±0.1 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- Water Solubility
- Insoluble in water
- form
- Powder or Crystalline Powder
- color
- White to brown
- BRN
- 2326352 · 2326352
- InChI
- InChI=1S/C7H3Cl2N/c8-6-2-1-5(4-10)3-7(6)9/h1-3H
- InChIKey
- KUWBYWUSERRVQP-UHFFFAOYSA-N
- SMILES
- C(#N)C1=CC=C(Cl)C(Cl)=C1
- LogP
- 2.8 at · 2.8 at 21.5℃
- CAS DataBase Reference
- 6574 · 6574-99-8(CAS DataBase Reference)
- FDA UNII
- 3 NZ9X3XQZ · E3NZ9X3XQZ
- NIST Chemistry Reference
- 3 · 3,4-Dichlorobenzonitrile(6574-99-8)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302+H312+H332-H315-H319-H335
- Precautionary statements
- 261 · P261-P280-P301+P312-P302+P352+P312-P304+P340+P312-P305+P351+P338
- target organs
- Respiratory system
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xn,T,Xi
- Risk Statements
- 20 · 20/21/22-36/37/38
- Safety Statements
- 26 · 26-36
- RIDADR
- 3276 · 3276
- WGK Germany
- 2 · 2
- Hazard Note
- Irritant/Toxic
- TSCA
- N
- HazardClass
- 6.1 · 6.1
- PackingGroup
- III
- HS Code
- 29269090 · 29269090
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 4 DermalAcute · Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
- REACH Registrations
- Active
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (95.7%): 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 47 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: Benzonitrile, 3,4-dichloro-
Status: Active Update: 18-02-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/11998
Hazard Classes and CategoriesAcute Tox. 4 (95.7%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 2
- tsca
- N
- ridadr
- 3276
- hs_code
- 29269090
- risk_code
- 20/21/22-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn,T,Xi
- hazard_note
- Irritant/Toxic
- safety_code
- 26-36
- hazard_class
- 6.1
- Storage Class
- 11 - Combustible Solids
- packing_group
- III
- target organs
- Respiratory system
- Hazard statements
- H302+H312+H332-H315-H319-H335
- REACH Registrations
- Active
- Hazard Classifications
- Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute 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
Uses3,4-Dichlorobenzonitrilemay be used in the preparation of:3,4-difluorobenzonitrile 3-chloro-4-fluorobenzonitrile5-chloromethyl-3-( 3,4-dichlorophenyl)isoxazoleN-[3-(2-pyridyl)isoquinolin-1-yl]-3,4-dichlorobenzamidine
General Description3,4-Dichlorobenzonitrile (3,4-DCBN) is an aromatic nitrile that can be prepared from 3,4-dichlorobenzamide.
Upstream & downstream products
Upstream raw materials
Downstream products
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Related reactions
13 records
Compound notes
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