CAS 6641-64-1 4,5-Dichloro-2-nitroaniline (HCID 81149)

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Basic information

CAS: 6641-64-1
Standard SMILES: Nc1cc(Cl)c(Cl)cc1[N+](=O)[O-]
InChIKey: FSGTULQLEVAYRS-UHFFFAOYSA-N
Molecular formula: C6H4Cl2N2O2
Average molar mass: 207.01 g/mol
Monoisotopic mass: 205.96498273

Names & identifiers

Preferred name: 4,5-Dichloro-2-nitroaniline
IUPAC: 4,5-dichloro-2-nitroaniline
English name: 4,5-Dichloro-2-nitroaniline
Molecular formula: C6H4Cl2N2O2
Molecular weight: 207.01

Names & synonyms

4,5-Dichloro-2-nitroaniline6641-64-13,4-Dichloro-6-nitroanilineBenzenamine, 4,5-dichloro-2-nitro-2-nitro-4,5-dichloroaniline3I0G2ADU1L1-Amino-4,5-dichloro-2-nitrobenzeneEINECS 229-657-3NSC-17012DTXSID0073376NSC 17012ANILINE, 4,5-DICHLORO-2-NITRO-

Show more names

TIMTEC-BB SBB003477Maribavir Impurity 584,5-Dichlor-2-nitroanilin4,5-dichloro-2-niotroaniline4,5-Dichloro-2-nitroaniline>2-Nitro-4,5-dichlorobenzenamine

RefChem:507668DTXCID6044808229-657-3InChI=1/C6H4Cl2N2O2/c7-3-1-5(9)6(10(11)12)2-4(3)8/h1-2H,9HMFCD000077704,5-DICHLORO-2-NITROBENZENAMINE4,5-dichloro-2-nitro-aniline4.5-Dichloro-2-nitroaniline

Database identifiers

CAS: 6641-64-1
PubChem CID: 81149
DTXSID: DTXSID0073376
ChEMBL: CHEMBL4451591
UNII: 3I0G2ADU1L
EC Number: 229-657-3
Nikkaji: J81.261G

Properties

Computed structural properties

XLogP: 2.7
Topological polar surface area: 71.8 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 0
Heavy atoms: 12
Formal charge: 0
Complexity: 185

Physicochemical properties

Melting point: 177 · 177-179 °C (lit.)
Boiling point: 347.1 · 347.1±37.0 °C(Predicted)
Density: 1.624 · 1.624±0.06 g/cm3(Predicted)
vapor pressure: 0.199 Pa · 0.199Pa at 78.175℃
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
solubility: DMSO (Slightly), Methanol (Slightly)
form: powder to crystal
pka: -2.24 · -2.24±0.25(Predicted)
color: Light yellow to Brown
Water Solubility: 60.3 mg/L · 60.3mg/L at 25℃
InChI: InChI=1S/C6H4Cl2N2O2/c7-3-1-5(9)6(10(11)12)2-4(3)8/h1-2H,9H2
InChIKey: FSGTULQLEVAYRS-UHFFFAOYSA-N
SMILES: C1(N)=CC(Cl)=C(Cl)C=C1[N+]([O-])=O
LogP: 3.31 at · 3.31 at 25℃
CAS DataBase Reference: 6641 · 6641-64-1(CAS DataBase Reference)

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H300 (83.7%): Fatal if swallowed [Danger Acute toxicity, oral]

P260, P261, P262, P264, P264+P265, P270, P271, P273, P280, P284, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P320, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 49 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory InformationStatus: Cease Manufacture Update: 08-09-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/20509

Hazard Classes and CategoriesAcute Tox. 2 (83.7%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
ridadr: 2811
hs_code: 29214200
risk_code: 20/21/22-36/37/38
Signal word: Danger
Symbol(GHS): GHS06,GHS08,GHS09
hazard_code: Xn
hazard_note: Harmful
safety_code: 26-37/39-36/37/39-22
hazard_class: 6.1(b)
Storage Class: 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
packing_group: III