Basic information
- CAS
766-84-7- Standard SMILES
N#Cc1cccc(Cl)c1- InChIKey
WBUOVKBZJOIOAE-UHFFFAOYSA-N- Molecular formula
- C7H4ClN
- Average molar mass
- 137.56 g/mol
- Monoisotopic mass
- 137.00322681
Names & identifiers
- Preferred name
- Benzonitrile, m-chloro-
- IUPAC
- 3-chlorobenzonitrile
- English name
- 3-Chlorobenzonitrile
- Molecular formula
- C7H4ClN
- Molecular weight
- 137.57
Names & synonyms
3-Chlorobenzonitrile766-84-7m-ChlorobenzonitrileBenzonitrile, 3-chloro-m-CyanochlorobenzeneBENZONITRILE, m-CHLORO-NSC 59733EINECS 212-172-6DTXSID20227414RefChem:566243Benzonitrile, 3-chloro-(9CI)DTXCID20149905
Show more names
MCBNm-Chloro3-Chlorbenzonitril3-cyanochlorobenzenem-chloro-benzonitrilm-ChlorocyanobenzeneM-CHLORO BENZONITRILE3-CHLORBENZONITRIL 99%
212-172-6MFCD000017983-chloro-benzonitrile3-Chlorobenzonitrile, 99%3-Chlorobenzoic acid nitrileSCHEMBL101999CK2125NSC-59733
Database identifiers
- CAS
766-84-7- PubChem CID
- 13015
- DTXSID
DTXSID20227414- UNII
- LD58GX58VW
- EC Number
- 212-172-6
- Nikkaji
- J95G
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 23.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 0
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 135
Experimental & physicochemical properties
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
Physicochemical properties
- Melting point
- 38 · 38-40 °C(lit.)
- Boiling point
- 94 °C · 94 °C (11 mmHg)
- Density
- 1.14 · 1.14
- refractive index
- 1.453 · 1.4530 (estimate)
- Flash point
- 207 °F · 207 °F
- storage temp.
- Sealed in dry,Room Temperature
- form
- Liquid
- color
- Clear colorless to yellow
- Water Solubility
- insoluble
- BRN
- 1906694 · 1906694
- InChI
- 1S/C7H4ClN/c8-7-3-1-2-6(4-7)5-9/h1-4H
- InChIKey
- WBUOVKBZJOIOAE-UHFFFAOYSA-N
- SMILES
- Clc1cccc(c1)C#N
- CAS DataBase Reference
- 766 · 766-84-7(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- NIST Chemistry Reference
- 3 · 3-Chlorobenzoic acid nitrile(766-84-7)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 319 · H319
- Precautionary statements
- 305 · P305+P351+P338
- PPE
- 95 · Eyeshields, Gloves, type N95 (US)
- Hazard Codes
- Xn,Xi
- Risk Statements
- 36 · 36-21/22
- Safety Statements
- 23 · 23-24/25
- RIDADR
- 3439 · 3439
- WGK Germany
- 3 · 3
- RTECS
- 2600000 · DI2600000
- Hazard Note
- Irritant
- HazardClass
- 6.1 · 6.1
- PackingGroup
- III
- HS Code
- 29269095 · 29269095
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 2 · Eye Irrit. 2
- REACH Registrations
- Active
Safety & regulation
GHS classification
GHS Classification
Danger
H302 (81.8%): Harmful if swallowed [Warning Acute toxicity, oral]
P262, P264, P264+P265, P270, P273, P280, P301+P317, P302+P352, P305+P351+P338, P316, P317, P321, P330, P337+P317, P361+P364, P362+P364, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 11 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: Benzonitrile, 3-chloro-
Status: Active Update: 11-03-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/19297
3-Chlorobenzonitrile: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesAcute Tox. 4 (81.8%)
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- rtecs
- DI2600000
- ridadr
- 3439
- hs_code
- 29269095
- risk_code
- 36-21/22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn,Xi
- hazard_note
- Irritant
- safety_code
- 23-24/25
- hazard_class
- 6.1
- Storage Class
- 11 - Combustible Solids
- packing_group
- III
- Hazard statements
- H319
- REACH Registrations
- Active
- Hazard Classifications
- Eye Irrit. 2
- Precautionary statements
- P305+P351+P338
Chemistry & industry
Applications
Uses3-Chlorobenzonitrile is an intermediate for the synthesis of agrochemicals, pharmaceuticals, chemical intermediates and high performance pigments.
Upstream & downstream products
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]
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Syntechem Co.,Ltd[email protected]
南通萧畅医药贸易有限公司0513-82104991 18862997351 · [email protected]
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安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
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上海洪创医药科技有限公司18151128828 · [email protected]
安徽科迪达化工有限公司0554-2106669 · [email protected]
HBCChem, Inc.+1-510-219-6317 · [email protected]
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Related reactions
28 records
Compound notes
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