3-Chloro-6-nitrotoluene

HCID 79329

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Basic information

CAS: 5367-28-2
Standard SMILES: Cc1cc(Cl)ccc1[N+](=O)[O-]
InChIKey: NSMZCUAVEOTJDS-UHFFFAOYSA-N
Molecular formula: C7H6ClNO2
Average molar mass: 171.58 g/mol
Monoisotopic mass: 171.00870611

Names & identifiers

Preferred name: 3-Chloro-6-nitrotoluene
IUPAC: 4-chloro-2-methyl-1-nitrobenzene
English name: 5-Chloro-2-nitrotoluene
Molecular formula: C7H6ClNO2
Molecular weight: 171.58

Names & synonyms

4-chloro-2-methyl-1-nitrobenzene3-Chloro-6-nitrotolueneRefChem:500313226-355-35-Chloro-2-nitrotoluene5367-28-2Benzene, 4-chloro-2-methyl-1-nitro-MFCD000245794-chloro-2-methyl-1-nitro-benzene5-chloro-2-nitro-tolueneBenzene, 1-chloro-3-methyl-4-nitro-DTXSID80201912

Show more names

5-Chloro-2-nit5-chloro-2-nitro-toluen5-Chloro-2-nitrotoluene,98%5-Chloro-2-nitrotoluene >3-Methyl-4-nitrochlorobenzene1-Chloro-3-methyl-4-nitrobenzene

Toluene, 5-chloro-2-nitro-BRN 25025852-Nitro-5-chlorotolueneEINECS 226-355-3Benzene, 1-chloro-3-methyl-4-nitro- (9CI)SCHEMBL359844SCHEMBL3126220SCHEMBL6257756

Database identifiers

CAS: 5367-28-2
PubChem CID: 79329
DTXSID: DTXSID80201912
EC Number: 226-355-3
Nikkaji: J141.343K

Properties

Computed structural properties

XLogP: 3.5
Topological polar surface area: 45.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 11
Formal charge: 0
Complexity: 157

Experimental & physicochemical properties

SpringerMaterials PropertiesNuclear quadrupole resonance spectroscopy

Physicochemical properties

Melting point: 27 · 27-30 °C (lit.)
Boiling point: 124 · 124-126 °C (16 mmHg)
Density: 1.32 · 1.32
refractive index: 1.57 · 1.57-1.572
Flash point: 202 °F · 202 °F
storage temp.: Inert atmosphere,Room Temperature
form: powder to lump
color: White to Light yellow
Water Solubility: insoluble
InChI: 1S/C7H6ClNO2/c1-5-4-6(8)2-3-7(5)9(10)11/h2-4H,1H3
InChIKey: NSMZCUAVEOTJDS-UHFFFAOYSA-N
SMILES: Cc1cc(Cl)ccc1[N+]([O-])=O
CAS DataBase Reference: 5367 · 5367-28-2(CAS DataBase Reference)
EWG's Food Scores: 1 · 1
NIST Chemistry Reference: 5 · 5-Chloro-2-nitrotoluene(5367-28-2)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H319
Precautionary statements: 264 · P264-P270-P280-P301+P312-P305+P351+P338-P337+P313
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xn,N
Risk Statements: 22 · 22-36-36/37/38-20/21/22-52/53
Safety Statements: 26 · 26-36-36/37/39-61
RIDADR: 3457 · UN 3457 6.1/PG 3
WGK Germany: 3 · 3
RTECS: 9134000 · XS9134000
HazardClass: 6.1 · 6.1
PackingGroup: III
HS Code: 29049090 · 29049090
Storage Class: 6.1 C · 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard Classifications: 4 OralEye · Acute Tox. 4 OralEye Irrit. 2

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 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 CategoriesAcute Tox. 4 (100%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
rtecs: XS9134000
ridadr: UN 3457 6.1/PG 3
hs_code: 29049090
risk_code: 22-36-36/37/38-20/21/22-52/53
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn,N
safety_code: 26-36-36/37/39-61
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-H319
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2
Precautionary statements: P264-P270-P280-P301+P312-P305+P351+P338-P337+P313