Basic information
- Standard SMILES
O=[N+]([O-])c1c(Cl)ncnc1Cl- InChIKey
HCTISZQLTGAYOX-UHFFFAOYSA-N- Molecular formula
- C4HCl2N3O2
- Average molar mass
- 193.97 g/mol
- Monoisotopic mass
- 192.94458163
Names & identifiers
- Preferred name
- 4,6-Dichloro-5-nitropyrimidine
- IUPAC
- 4,6-dichloro-5-nitropyrimidine
- English name
- 4,6-Dichloro-5-nitropyrimidine
- Molecular formula
- C4HCl2N3O2
- Molecular weight
- 193.98
Names & synonyms
4,6-Dichloro-5-nitropyrimidine4316-93-24,6-Dichloro-5-nitro-pyrimidinePYRIMIDINE, 4,6-DICHLORO-5-NITRO-EINECS 224-340-6NSC 89693BRN 0162029DTXSID90634094-23-00-00899 (Beilstein Handbook Reference)RefChem:96632DTXCID1040241HCTISZQLTGAYOX-UHFFFAOYSA-N
Show more names
NDTPAKOS 91435AKOS BBS-00003102IFLAB-BB F1371-0158TIMTEC-BB SBB0100414,6-Dichloro-5-nitro4,6-dichloro-5-nitropyridine6-Dichloro-5-nitro-pyriMidine4,6-Dichlor-5-nitro-pyrimidin
MFCD000061074,6-Dichloro-5-nitro-pyridine5-nitro 4,6-dichloropyrimidine5-nitro-4,6-dichloropyrimidine4, 6-Dichloro-5-nitropyrimidine4,6-dichloro-5-nitro pyrimidineAKOS000268609Z440610730
Database identifiers
- CAS
4316-93-2- PubChem CID
- 20312
- DTXSID
DTXSID9063409- EC Number
- 224-340-6
- Nikkaji
- J85.945A
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 71.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 0
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 152
Experimental & physicochemical properties
LogP0.45
Physicochemical properties
- Melting point
- 100 · 100-103 °C (lit.)
- Boiling point
- 325.8 · 325.8±37.0 °C(Predicted)
- Density
- 1.737 · 1.737±0.06 g/cm3(Predicted)
- storage temp.
- 2 · Inert atmosphere,2-8°C
- solubility
- Chloroform, Ethyl Acetate, Methanol, Toluene
- form
- Solid
- pka
- -7.48 · -7.48±0.26(Predicted)
- color
- White to Off-White
- BRN
- 162029 · 162029
- InChI
- InChI=1S/C4HCl2N3O2/c5-3-2(9(10)11)4(6)8-1-7-3/h1H
- InChIKey
- HCTISZQLTGAYOX-UHFFFAOYSA-N
- SMILES
- C1=NC(Cl)=C([N+]([O-])=O)C(Cl)=N1
- CAS DataBase Reference
- 4316 · 4316-93-2(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- NIST Chemistry Reference
- 4 · Pyrimidine, 4,6-dichloro-5-nitro-(4316-93-2)
- EPA Substance Registry System
- 4 · Pyrimidine, 4,6-dichloro-5-nitro- (4316-93-2)
- 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,T
- Risk Statements
- 36 · 36/37/38-23/24/25
- Safety Statements
- 26 · 26-36-45-36/37/39-7/9
- RIDADR
- 3335 · UN 3335
- WGK Germany
- 3 · 3
- RTECS
- 8258000 · UV8258000
- TSCA
- TSCA listed
- HS Code
- 29335990 · 29335990
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3
Safety & regulation
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 70 reports by companies from 5 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
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- UV8258000
- ridadr
- UN 3335
- hs_code
- 29335990
- risk_code
- 36/37/38-23/24/25
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi,T
- safety_code
- 26-36-45-36/37/39-7/9
- 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
Uses & manufacturing
General Manufacturing InformationPyrimidine, 4,6-dichloro-5-nitro-: ACTIVE
Applications
Uses4,6-Dichloro-5-nitropyrimidine (cas# 4316-93-2) is a compound useful in organic synthesis.
Upstream & downstream products
Upstream raw materials
Downstream products
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