4-Chloro-3-nitroanisole

HCID 25140

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 10298-80-3
Standard SMILES: COc1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: HISHUMDTGXICEZ-UHFFFAOYSA-N
Molecular formula: C7H6ClNO3
Average molar mass: 187.58 g/mol
Monoisotopic mass: 187.0036207

Names & identifiers

Preferred name: 4-Chloro-3-nitroanisole
IUPAC: 1-chloro-4-methoxy-2-nitrobenzene
English name: 4-Chloro-3-nitroanisole
Molecular formula: C7H6ClNO3
Molecular weight: 187.58

Names & synonyms

4-Chloro-3-nitroanisole1-Chloro-4-methoxy-2-nitrobenzeneBenzene, 1-chloro-4-methoxy-2-nitro-RefChem:521371Benzene, 1-chloro-4-methoxy-2-nitro-(9CI)233-674-110298-80-32-Chloro-5-methoxynitrobenzeneANISOLE, 4-CHLORO-3-NITRO-MFCD000070771-Chloro-4-methoxy-2-nitro-BenzeneNSC-47339

Show more names

dioxoaMineEramod Impurity 2Iguratimod Impurity 4Iguratimod Impurity 304-chloro-3-nitro-anisol3-NITRO-4-CHLOROANISOLE4-CHLORO-3-NITROANISOLE,98%

Iguratimod Impurity 15EINECS 233-674-1NSC 47339BRN 0640872NSC 47339; 1-Chloro-4-methoxy-2-nitrobenzene; 2-Nitro-4-methoxychlorobenzeneNSC473394-chloro-3-nitroanisol4-chloro-3-nitro-anisole

Database identifiers

CAS: 10298-80-3
PubChem CID: 25140
DTXSID: DTXSID80145600
UNII: 3UJ5FB5WT5
EC Number: 233-674-1
Nikkaji: J55.240B

Properties

Computed structural properties

XLogP: 2.2
Topological polar surface area: 55.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 12
Formal charge: 0
Complexity: 171

Physicochemical properties

Melting point: 41 · 41-43 °C (lit.)
Boiling point: 293 °C · 293°C
Density: 1.366 · 1.366
refractive index: 1.6 · 1.6000 (estimate)
Flash point: 230 °F · >230 °F
storage temp.: Sealed in dry,Room Temperature
solubility: soluble in Methanol
form: powder to crystal
color: White to Amber
BRN: 640872 · 640872
InChI: InChI=1S/C7H6ClNO3/c1-12-5-2-3-6(8)7(4-5)9(10)11/h2-4H,1H3
InChIKey: HISHUMDTGXICEZ-UHFFFAOYSA-N
SMILES: C1(Cl)=CC=C(OC)C=C1[N+]([O-])=O
CAS DataBase Reference: 10298 · 10298-80-3(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36
WGK Germany: 3 · 3
RTECS: 8580000 · BZ8580000
Hazard Note: Irritant
HS Code: 29093090 · 29093090
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
rtecs: BZ8580000
hs_code: 29093090
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-36
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P271-P280-P302+P352-P305+P351+P338

Chemistry & industry

Applications

Uses4-Chloro-3-nitroanisole can be used as disperse azo dyes.

Uses4-chloro-3-nitroanisole is used to synthesize a group of derivatives of 7-methanesulfonylamino-6-phenoxychromone at the pyrone and phenoxy rings.