Benzene, 1-isothiocyanato-3-nitro-

HCID 19050
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Basic information

CAS
3529-82-6
Standard SMILES
O=[N+]([O-])c1cccc(N=C=S)c1
InChIKey
OEZXLKSZOAWNJU-UHFFFAOYSA-N
Molecular formula
C7H4N2O2S
Average molar mass
180.19 g/mol
Monoisotopic mass
179.99934855

Names & identifiers

Preferred name
Benzene, 1-isothiocyanato-3-nitro-
IUPAC
1-isothiocyanato-3-nitrobenzene
English name
3-Nitrophenyl isothiocyanate
Molecular formula
C7H4N2O2S
Molecular weight
180.18

Names & synonyms

3-Nitrophenyl isothiocyanate3529-82-6Benzene, 1-isothiocyanato-3-nitro-BRN 2094061DTXSID7063059Phenyl, 3-nitro, isothiocyanateRefChem:117321DTXCID40389763-12-00-01573 (Beilstein Handbook Reference)OEZXLKSZOAWNJU-UHFFFAOYSA-N1-Isothiocyanato-3-nitrobenzenem-Nitrophenyl isothiocyanate
Show more names
3-NitrophenyL3-Nitrophenyl isothiocyate, 98%1-isothiocyanato-3-nitro-benzen3-Nitrophenyl isothiocyanate 98%3-Nitrophenyl isothiocyanate-97%isothiocyanicacid,m-nitrophenylester
3-NitrophenylisothiocyanateMFCD00041245ISOTHIOCYANIC ACID, m-NITROPHENYL ESTER1-isothiocyanato-3-nitro-benzenem-NitrophenylisothiocyanatSCHEMBL1312153SCHEMBL298255211-Isothiocyanato-3-nitrobenzene #

Database identifiers

CAS
3529-82-6
PubChem CID
19050
DTXSID
DTXSID7063059
EC Number
628-314-9
Nikkaji
J41.503K

Properties

Computed structural properties

XLogP
3.3
Topological polar surface area
90.3 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
4
Rotatable bonds
1
Heavy atoms
12

Experimental & physicochemical properties

Kovats Retention Index1507.6

Physicochemical properties

Melting point
57 · 57-60 °C(lit.)
Boiling point
277.5 °C · 277.5°C (rough estimate)
Density
1.436 · 1.4360 (rough estimate)
refractive index
1.6 · 1.6000 (estimate)
storage temp.
2 · 2-8°C
Water Solubility
50.45 mg/L · 50.45mg/L(25 ºC)

Safety & regulation

GHS classification

GHS Classification · 5 items

Danger

H302 (10.9%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (10.9%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H314 (97.8%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]；H332 (10.9%): Harmful if inhaled [Warning Acute toxicity, inhalation]

P260, P261, P264, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P362+P364, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 46 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (10.9%)；Acute Tox. 4 (10.9%)；Skin Corr. 1B (97.8%)；Acute Tox. 4 (10.9%)

Safety data

PPE
Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
wgk
3
tsca
TSCA listed
rtecs
NX9110000
ridadr
UN 3261 8/PG 3
hs_code
29309090

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationBenzene, 1-isothiocyanato-3-nitro-: INACTIVE
Applications · 2 items

Uses3-Nitrophenyl isothiocyanate may be used in the synthesis of 2-[(3-nitrophenyl)amino]naphtho[2,1-b]furo-5H-[3,2-d][1,3,4]thiadiazolo[3,2-a]pyrimidin- 5-one and 5-methyl-3-(3-nitrophenyl)-2-thiooxazolidin-4-one.It may be used in the synthesis of the following thiourea derivatives:N-[(3-chlorophenyl)methyl]-N′-(3-nitrophenyl)thioureaN-[(5-chloro-2-methoxyphenyl)methyl]-N′-(3-nitrophenyl)thioureaR/S-N-[6-chlorochroman-4-yl]-N′-(3-nitrophenyl)thiourea

General Description3-Nitrophenyl isothiocyanate, also known as 1-isothiocyanato-3-nitrobenzene, is an organic building block containing an isocyanate group. Its enthalpy of vaporization at boiling point has been reported. Some of its physical properties like freezing point, boiling point, density and refractive index have been evaluated. Its synthesis from 3-nitroaniline has been reported.

Upstream & downstream products

Suppliers65 total

阿诺西（上海）生物技术有限公司400-1107768 15058188853 · [email protected]
北京福源坊科技有限公司010-57903446 15869909019 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
温州共赢化学有限公司+86-0086-577-64498589 +86-15355981851 · [email protected]
宁波季诺化学品有限公司0574-87314919 057487319282 · [email protected]

Related reactions

9 records
New reaction record

Compound notes

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