6-Chloro-4-nitro-o-toluidine
Basic information
- CAS
13852-51-2- Standard SMILES
Cc1cc([N+](=O)[O-])c(Cl)cc1N- InChIKey
OKOSGBYZOWWAPH-UHFFFAOYSA-N- Molecular formula
- C7H7ClN2O2
- Average molar mass
- 186.59 g/mol
- Monoisotopic mass
- 186.0196052
Names & identifiers
- Preferred name
- 6-Chloro-4-nitro-o-toluidine
- IUPAC
- 5-chloro-2-methyl-4-nitroaniline
- English name
- 5-Chloro-2-methyl-4-nitroaniline
- Molecular formula
- C7H7ClN2O2
- Molecular weight
- 186.6
Names & synonyms
13852-51-26-Chloro-4-nitro-o-toluidineEINECS 237-589-0DTXSID30160702NSC 601165-chloro-2-methyl-4-nitrobenzenamineRefChem:541734DTXCID8083193237-589-0InChI=1/C7H7ClN2O2/c1-4-2-7(10(11)12)5(8)3-6(4)9/h2-3H,9H2,1H5-Chloro-2-methyl-4-nitroaniline2-Amino-4-chloro-5-nitrotoluene
Show more names
TIMTEC-BB SBB003702LABOTEST-BB LT000002445-CHLORO-4-NITRO-2-TOLUIDINE2-METHYL-4-NITRO-5-CHLOROANILINE5-Chloro-4-nitro-o-toluidine 40%
5-Chloro-4-nitro-o-toluidineBenzenamine, 5-chloro-2-methyl-4-nitro-MFCD000439213-Chloro-6-methyl-4-nitroanilineNSC-601165-chloro-2-methyl-4-nitrophenylamine5-chloro-2-methyl-4-nitro-anilineNSC60116
Database identifiers
- CAS
13852-51-2- PubChem CID
- 83772
- DTXSID
DTXSID30160702- UNII
- H7P27SAY3P
- EC Number
- 237-589-0
- Nikkaji
- J38.259K
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 71.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 183
Physicochemical properties
- Melting point
- 164 · 164-167 °C (lit.)
- Boiling point
- 375.2 · 375.2±37.0 °C(Predicted)
- Density
- 1.415 · 1.415±0.06 g/cm3(Predicted)
- storage temp.
- Keep in dark place,Inert atmosphere,Room temperature
- form
- solid
- pka
- -0.13 · -0.13±0.14(Predicted)
- color
- Light yellow to yellow
- InChI
- InChI=1S/C7H7ClN2O2/c1-4-2-7(10(11)12)5(8)3-6(4)9/h2-3H,9H2,1H3
- InChIKey
- OKOSGBYZOWWAPH-UHFFFAOYSA-N
- SMILES
- C1(N)=CC(Cl)=C([N+]([O-])=O)C=C1C
- CAS DataBase Reference
- 13852 · 13852-51-2(CAS DataBase Reference)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
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
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- Eyeshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- hs_code
- 2921420090
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-37/39
- Storage Class
- 10 - Combustible liquids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Applications
Uses5-Chloro-4-nitro-o-toluidine was used in the synthesis of 2-substituted 3,7,8-trichlorodibenzo-p-dioxins.
Upstream & downstream products
Downstream products
Suppliers
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Related reactions
13 records
Compound notes
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