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CAS No.: | 1018-71-9 |
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Name: | PYRROLNITRIN |
Article Data: | 13 |
Molecular Structure: | |
Formula: | C10H6 Cl2 N2 O2 |
Molecular Weight: | 257.076 |
Synonyms: | Pyrrole,3-chloro-4-(3-chloro-2-nitrophenyl)- (7CI,8CI);3-Chloro-4-(3-chloro-2-nitrophenyl)pyrrole; 3-Chloro-4-(3'-chloro-2'-nitrophenyl)pyrrole;NSC 107654; NSC 637277; PN; Pyroace; Pyrrolnitrin; Pyrrolnitrine |
Density: | 1.523g/cm3 |
Melting Point: | 124.5° |
Boiling Point: | 410.5°Cat760mmHg |
Flash Point: | 202.1°C |
Safety: | Poison by intraperitoneal route. Moderately toxic by ingestion and subcutaneous routes. When heated to decomposition it emits very toxic fumes of Cl− and NOx. |
PSA: | 61.61000 |
LogP: | 4.41990 |
Molecule structure of 3-Chloro-4-(3-chloro-2-nitrophenyl) pyrrole (CAS NO.1018-71-9) :
IUPAC Name: 3-chloro-4-(3-chloro-2-nitrophenyl)-1H-pyrrole
Molecular Weight: 257.07284 g/mol
Molecular Formula: C10H6Cl2N2O2
Density: 1.523 g/cm3
Melting Point: 124.5 deg C
Boiling Point: 410.5 °C at 760 mmHg
Flash Point: 202.1 °C
Index of Refraction: 1.65
Molar Refractivity: 61.61 cm3
Molar Volume: 168.7 cm3
Polarizability: 24.42*10-24 cm3
Surface Tension: 58.8 dyne/cm
Enthalpy of Vaporization: 63.71 kJ/mol
Vapour Pressure: 1.42E-06 mmHg at 25 °C
log P (octanol-water): 3.750
Atmospheric OH Rate Constant: 3.28E-11 cm3/molecule-sec
XLogP3: 4.4
H-Bond Donor: 1
H-Bond Acceptor: 2
Rotatable Bond Count: 1
Exact Mass: 255.980633
MonoIsotopic Mass: 255.980633
Topological Polar Surface Area: 58.9
Heavy Atom Count: 16
Complexity: 272
Canonical SMILES: C1=CC(=C(C(=C1)Cl)[N+](=O)[O-])C2=CNC=C2Cl
InChI: InChI=1S/C10H6Cl2N2O2/c11-8-3-1-2-6(10(8)14(15)16)7-4-13-5-9(7)12/h1-5,13H
InChIKey: QJBZDBLBQWFTPZ-UHFFFAOYSA-N
EINECS: 213-812-7
1. | ipr-rat LD50:68 mg/kg | 85ERAY Antibiotics: Origin, Nature, and Properties. 3 (1978),1479. | ||
2. | orl-mus LD50:1000 mg/kg | 85ERAY Antibiotics: Origin, Nature, and Properties. 3 (1978),1479. | ||
3. | ipr-mus LD50:680 mg/kg | MEIEDD Merck Index. 10 (1983),1157. | ||
4. | scu-mus LD50:2000 mg/kg | 85GDA2 CRC Handbook of Antibiotic Compounds. 5 (1981),44. | ||
5. | ipr-rbt LD50:105 mg/kg | 85ERAY Antibiotics: Origin, Nature, and Properties. 3 (1978),1479. |
Poison by intraperitoneal route. Moderately toxic by ingestion and subcutaneous routes. When heated to decomposition it emits very toxic fumes of Cl− and NOx.
3-Chloro-4-(3-chloro-2-nitrophenyl) pyrrole (CAS NO.1018-71-9) is also called 3-Chloro-4-(2'-nitro-3'-chlorophenyl)pyrrole ; 5-20-07-00373 (Beilstein Handbook Reference) ; BRN 1287646 ; FR 005759 ; NSC 107654 ; Pirrolnitrina [INN-Spanish] ; Pyroace ; Pyrrolnitrine [INN-French] ; Pyrrolnitrinum [INN-Latin] ; 1H-Pyrrole, 3-chloro-4-(3-chloro-2-nitrophenyl)- ; Pyrrole, 3-chloro-4-(3-chloro-2-nitrophenyl)- ; Pyrrolnitrin . 3-Chloro-4-(3-chloro-2-nitrophenyl) pyrrole (CAS NO.1018-71-9) is moderate toxic. It is flammable. It will produce toxic nitrogen oxide and nitric oxide fumes by heat. So the storage environment should be ventilate, low-temperature and dry.