Basic information
- CAS
5922-60-1- Standard SMILES
N#Cc1cc(Cl)ccc1N- InChIKey
QYRDWARBHMCOAG-UHFFFAOYSA-N- Molecular formula
- C7H5ClN2
- Average molar mass
- 152.58 g/mol
- Monoisotopic mass
- 152.01412584
Overview
structure in first source
Names & identifiers
- Preferred name
- 2-Amino-5-chlorobenzonitrile
- IUPAC
- 2-amino-5-chlorobenzonitrile
- English name
- 2-Amino-5-chlorobenzonitrile
- Molecular formula
- C7H5ClN2
- Molecular weight
- 152.58
Names & synonyms
2-Amino-5-chlorobenzonitrile5922-60-1Benzonitrile, 2-amino-5-chloro-GY0X0082QBDTXSID4022234RefChem:464565DTXCID102234227-651-55-ChloroanthranilonitrileAnthranilonitrile, 5-chloro-2-Amino-5-chloro-benzonitrileMFCD00017106
Show more names
ACBNTIMTEC-BB SBB0040505-Chloro-2-aminobenzonitrile2-amino-5-chloro-benzonitrilAMINO(2-) 5-CHLORO-BENZONITRILE1-CYANO-2-AMINO-5-CHLOROBENZENE
4-Chloro-2-cyanoaniline2-Cyano-4-chloroanilineEINECS 227-651-52-amino-5-chlorobenzenecarbonitrile6-Amino-3-chlorobenzonitrile2-Amino-5-chlorobenzonitrile, 98%GEO-00097STK802208
Database identifiers
- CAS
5922-60-1- PubChem CID
- 80019
- DTXSID
DTXSID4022234- UNII
- GY0X0082QB
- EC Number
- 227-651-5
- Nikkaji
- J223.886A
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 49.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 160
Physicochemical properties
- Melting point
- 96 · 96-99 °C (lit.)
- Boiling point
- 132 · 132-135 °C/0.5 mmHg (lit.)
- Density
- 1.2763 · 1.2763 (rough estimate)
- refractive index
- 1.55 · 1.5500 (estimate)
- Flash point
- 230 °F · >230 °F
- storage temp.
- Keep in dark place,Inert atmosphere,Room temperature
- solubility
- Chloroform (Slightly), DMSO (Slightly)
- pka
- 1.18 · 1.18±0.10(Predicted)
- form
- Crystalline Needles
- color
- White to light beige
- InChI
- 1S/C7H5ClN2/c8-6-1-2-7(10)5(3-6)4-9/h1-3H,10H2
- InChIKey
- QYRDWARBHMCOAG-UHFFFAOYSA-N
- SMILES
- Nc1ccc(Cl)cc1C#N
- CAS DataBase Reference
- 5922 · 5922-60-1(CAS DataBase Reference)
- FDA UNII
- 0 X0082QB · GY0X0082QB
- EPA Substance Registry System
- 2 · Benzonitrile, 2-amino-5-chloro- (5922-60-1)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302+H312+H332-H315-H319-H335
- 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,Xi
- Risk Statements
- 20 · 20/21/22-36/37/38
- Safety Statements
- 26 · 26-36-36/37/39
- RIDADR
- 3276 · 3276
- WGK Germany
- 3 · 3
- Hazard Note
- Irritant
- TSCA
- TSCA listed
- 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 OralAquatic Chronic 3Eye Irrit. 2Skin Irrit. 2STOT SE 3
Safety & regulation
GHS classification
GHS Classification
Danger
H301 (14%): Toxic if swallowed [Danger Acute toxicity, oral]
P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 50 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 3 (14%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- 3276
- hs_code
- 29269090
- risk_code
- 20/21/22-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn,Xi
- hazard_note
- Irritant
- safety_code
- 26-36-36/37/39
- hazard_class
- 6.1
- Storage Class
- 11 - Combustible Solids
- packing_group
- III
- target organs
- Respiratory system
- Hazard statements
- H302+H312+H332-H315-H319-H335
- Hazard Classifications
- Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralAquatic Chronic 3Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P280-P301+P312-P302+P352+P312-P304+P340+P312-P305+P351+P338
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzonitrile, 2-amino-5-chloro-: ACTIVE
Applications
Uses2-Amino-5-chlorobenzonitrile was used to build up the 2,2-dioxide-1H-2,1,3-benzothiadiazine ring system.
General DescriptionThe vibrational spectra of 2-amino-5-chlorobenzonitrile was studied using density functinal theory.
Preparation methods
PreparationSynthesis of 2-amino-5-chlorobenzonitrile is reported in the literature by two methods. The first method involves synthesis from 2-aminobenzonitrile, N-chlorosuccinimide an d acetonitrile. The second method involves synthesis from 5-chloroisatin-β-oxime and bis(2-ethylhexyl)phthalate. Both the methods are not feasible commercially as far as the cost and availability of raw materials are concerned.
Upstream & downstream products
Upstream raw materials
Downstream products
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Related reactions
48 records
Compound notes
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