4-Amino-3-nitrophenyl thiocyanate

HCID 104677
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Basic information

CAS
54029-45-7
Standard SMILES
N#CSc1ccc(N)c([N+](=O)[O-])c1
InChIKey
QUWHIBBGKKRYFW-UHFFFAOYSA-N
Molecular formula
C7H5N3O2S
Average molar mass
195.2 g/mol
Monoisotopic mass
195.01024758

Names & identifiers

Preferred name
4-Amino-3-nitrophenyl thiocyanate
IUPAC
(4-amino-3-nitrophenyl) thiocyanate
English name
2-Nitro-4-thiocyanatoaniline
Molecular formula
C7H5N3O2S
Molecular weight
195.2

Names & synonyms

2-Nitro-4-thiocyanatoaniline54029-45-74-Amino-3-nitrophenyl thiocyanateP5R584ZAALRefChem:1070263258-931-52-Nitro-4-thiocyanato Aniline(4-amino-3-nitrophenyl) thiocyanate2-Nitro-4-thiocyanoaniline4-thiocyano-2-nitroaniline2-nitro-4-thiocyanato-anilineMFCD00463878
Show more names
Einecs 258-931-5Albendazole Impurity 5o-Nitro-p-thiocyanoaniline4-Thiocyanato-2-nitroaniline.Thiocyanicacid4-amino-3-nitrop2-NITRO-4-THIOCYANATOANILINE 962-Nitro-4-thiocyano aniline (TCN)Thiocyanicacid4-amino-3-nitrophenylester
Thiocyanic acid, 4-amino-3-nitrophenyl esterDTXSID90370384-thiocyanato-2-nitroaniline1-amino-2-nitro-4-thiocyanatobenzeneUNII-P5R584ZAAL[(4-amino-3-nitrophenyl)sulfanyl]formonitrile2-Nitro-4-thiocyanatobenzenamine4-Amino-3-nitrophenyl Thiocyanate; 2-Nitro-4-thiocyanatobenzenamine; 4-Thiocyanato-2-nitroaniline.

Database identifiers

CAS
54029-45-7
PubChem CID
104677
DTXSID
DTXSID9037038
ChEMBL
CHEMBL3183259
UNII
P5R584ZAAL
EC Number
258-931-5
Nikkaji
J279.565E

Properties

Computed structural properties

XLogP
1.8
Topological polar surface area
121 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
5
Rotatable bonds
1
Heavy atoms
13

Physicochemical properties

Melting point
113 °C · 113 °C (lit.)
Boiling point
378.9 · 378.9±32.0 °C(Predicted)
Density
1.5 · 1.50±0.1 g/cm3(Predicted)
storage temp.
2 · Keep in dark place,Inert atmosphere,2-8°C
solubility
DMSO (Slightly), Methanol (Slightly)
form
Solid

Safety & regulation

Safety data

wgk
3
hs_code
2930909899
risk_code
36/37/38
Signal word
Warning
Symbol(GHS)
GHS07
hazard_code
Xi

Chemistry & industry

Applications

UsesAlbendazole Impurity 5

Upstream & downstream products

Downstream products

Suppliers100 total

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
Hebei Zhuanglai Chemical Trading Co Ltd+86-16264648883 · [email protected]
上海衡新化工科技有限公司13917104483; 13917104483 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]

Related reactions

72 records
New reaction record

Compound notes

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