2-Chloro-3-nitrotoluene
Basic information
- CAS
3970-40-9- Standard SMILES
Cc1cccc([N+](=O)[O-])c1Cl- InChIKey
XTSGZXRUCAWXKY-UHFFFAOYSA-N- Molecular formula
- C7H6ClNO2
- Average molar mass
- 171.58 g/mol
- Monoisotopic mass
- 171.00870611
Names & identifiers
- Preferred name
- 2-Chloro-3-nitrotoluene
- IUPAC
- 2-chloro-1-methyl-3-nitrobenzene
- English name
- 2-Chloro-3-nitrotoluene
- Molecular formula
- C7H6ClNO2
- Molecular weight
- 171.58
Names & synonyms
2-Chloro-3-nitrotoluene3970-40-92-chloro-1-methyl-3-nitrobenzene2-Chloro-3-methylnitrobenzeneBenzene, 2-chloro-1-methyl-3-nitro-4D4MB5FE9PDTXSID90192786EINECS 223-591-9NSC 87550NSC-87550RefChem:468737DTXCID30115277
Show more names
2-Chloro-3-nit2-CHLORO-3-NITROTOLU2-Cloro-3-nitrotoluene2-Chloro-3-nitrotolune3-Nitro 2-Chloro toluene2-CHLORO-3-NITROTOLUENE 98%2–(BROMOMETHYL)PHENYLBOROINC ACID
223-591-92-Chloro-3-Nitro TolueneMFCD001346532-Chloro-1-methyl-3-nitro-benzenePS-5584AJ-797/43492847ChloronitrotolueneNSC87550
Database identifiers
- CAS
3970-40-9- PubChem CID
- 77591
- DTXSID
DTXSID90192786- UNII
- 4D4MB5FE9P
- EC Number
- 223-591-9
- Nikkaji
- J141.338D
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 45.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 157
Physicochemical properties
- Melting point
- 21 °C · 21 °C (lit.)
- Boiling point
- 148 °C/25 · 148 °C/25 mmHg
- Density
- 1.32 · 1.32
- refractive index
- 1.56 · 1.56
- Flash point
- 113 °C · 113 °C - closed cup
- storage temp.
- Sealed in dry,Room Temperature
- form
- powder to lump to clear liquid
- color
- White or Colorless to Yellow
- InChI
- InChI=1S/C7H6ClNO2/c1-5-3-2-4-6(7(5)8)9(10)11/h2-4H,1H3
- InChIKey
- XTSGZXRUCAWXKY-UHFFFAOYSA-N
- SMILES
- C1(C)=CC=CC([N+]([O-])=O)=C1Cl
- CAS DataBase Reference
- 3970 · 3970-40-9(CAS DataBase Reference)
- FDA UNII
- 4 D4MB5FE9P · 4D4MB5FE9P
- Comptox DTXSID
- 90192786 · DTXSID90192786
- UNSPSC Code
- 12352100 · 12352100
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (95.1%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P273, P301+P317, P330, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (95.1%)
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- ridadr
- UN 2433 6.1/PG 3
- hs_code
- 2904990090
- risk_code
- 22-50
- Signal word
- Warning
- Symbol(GHS)
- GHS07,GHS09
- hazard_code
- Xn,N
- safety_code
- 61
- hazard_class
- 6.1
- Storage Class
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- packing_group
- III
- Hazard statements
- H302-H400
- Hazard Classifications
- Acute Tox. 4 OralAquatic Acute 1
- Precautionary statements
- P273
Chemistry & industry
Applications
Uses2-Chloro-3-nitrotoluene is an aryl halide that can be transformed into arenethiols by reacting with sodium sulphide, sodium hydrogen sulphide or disodium disulphide.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
20 records
Compound notes
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