Basic information
- CAS
6627-53-8- Standard SMILES
COc1cc(Cl)ccc1[N+](=O)[O-]- InChIKey
ABEUJUYEUCCZQF-UHFFFAOYSA-N- Molecular formula
- C7H6ClNO3
- Average molar mass
- 187.58 g/mol
- Monoisotopic mass
- 187.00362073
Names & identifiers
- Preferred name
- 5-Chloro-2-nitroanisole
- IUPAC
- 4-chloro-2-methoxy-1-nitrobenzene
- English name
- 5-Chloro-2-nitroanisole
- Molecular formula
- C7H6ClNO3
- Molecular weight
- 187.58
Names & synonyms
5-Chloro-2-nitroanisole4-Chloro-2-methoxy-1-nitrobenzeneBenzene, 4-chloro-2-methoxy-1-nitro-SVY2LTV7GJNSC-60112DTXSID4064426ABEUJUYEUCCZQF-UHFFFAOYSA-2-METHOXY-4-CHLORONITROBENZENE1-CHLORO-3-METHOXY-4-NITROBENZENERefChem:102329DTXCID5044780229-594-1
Show more names
5-Chloro-2-nitroanisole,97%5-CHLORO-2-NITROANISOLE 97%4-CHLORO-3-METHOXY NITRO BENZNE4-chloro-2-methoxy-1-nitro-benzen4-Chloro-3-methoxy-1-nitrobenzene4-chloro-2-methoxy-1-nitro-benzene4-Chloro-2-methoxynitrobenzene 98%
ABEUJUYEUCCZQF-UHFFFAOYSA-NInChI=1/C7H6ClNO3/c1-12-7-4-5(8)2-3-6(7)9(10)11/h2-4H,1H36627-53-82-Nitro-5-chloroanisole4-Chloro-2-methoxynitrobenzeneAnisole, 2-nitro-5-chloro-Anisole, 5-chloro-2-nitro-MFCD00007288
Database identifiers
- CAS
6627-53-8- PubChem CID
- 81110
- DTXSID
DTXSID4064426- UNII
- SVY2LTV7GJ
- EC Number
- 229-594-1
- Nikkaji
- J5.205A
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 55.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 171
Physicochemical properties
- Melting point
- 70 · 70-72 °C(lit.)
- Boiling point
- 289.1 · 289.1±20.0 °C(Predicted)
- Density
- 1.4219 · 1.4219 (rough estimate)
- refractive index
- 1.6 · 1.6000 (estimate)
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- Chloroform, Ethyl Acetate
- form
- Solid
- color
- Yellow
- InChI
- InChI=1S/C7H6ClNO3/c1-12-7-4-5(8)2-3-6(7)9(10)11/h2-4H,1H3
- InChIKey
- ABEUJUYEUCCZQF-UHFFFAOYSA-N
- SMILES
- C1([N+]([O-])=O)=CC=C(Cl)C=C1OC
- CAS DataBase Reference
- 6627 · 6627-53-8(CAS DataBase Reference)
- FDA UNII
- 2 LTV7GJ · SVY2LTV7GJ
- EPA Substance Registry System
- 5 · 5-Chloro-2-nitroanisole (6627-53-8)
- 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
H315 (97.6%): 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 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 CategoriesSkin Irrit. 2 (97.6%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 2909309090
- risk_code
- 36/37/38
- Signal word
- Danger
- Symbol(GHS)
- GHS07,GHS08
- hazard_code
- Xi
- safety_code
- 26-37/39-36
- Storage Class
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- Hazard statements
- H302-H350i
- Hazard Classifications
- Acute Tox. 4 OralCarc. 1B Inhalation
- Precautionary statements
- P202-P264-P270-P280-P301+P312-P308+P313
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzene, 4-chloro-2-methoxy-1-nitro-: INACTIVE
Applications
Uses5-Chloro-2-nitroanisole is involved in the synthesis of orally bioavailable anaplastic lymphoma kinases (ALK) inhibitors as anticancer drugs (1). In addition, it is used in the synthesis of kinesin spindle protein (KSP) inhibitors which are responsible for the spindle pole separation which occurs during mitosis in cancer cells (2).
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
郑州阿尔法化工有限公司+86-18530059196 · [email protected]
Related reactions
63 records
Compound notes
Loading…