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3,4,5-Trichloronitrobenzene

HCID 88365
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Basic informationOverviewNames & identifiersPropertiesSafety & regulationChemistry & industryRelated reactionsCompound notes
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Basic information

CAS
20098-48-0
Standard SMILES
O=[N+]([O-])c1cc(Cl)c(Cl)c(Cl)c1
InChIKey
HHLCSFGOTLUREE-UHFFFAOYSA-N
Molecular formula
C6H2Cl3NO2
Average molar mass
226.4 g/mol
Monoisotopic mass
224.91511134

Overview

3,4,5-trichloronitrobenzene appears as pale-yellow crystals or yellow crystalline solid. (NTP, 1992)

Names & identifiers

Preferred name
3,4,5-Trichloronitrobenzene
IUPAC
1,2,3-trichloro-5-nitrobenzene
English name
3,4,5-Trichloronitrobenzene
Molecular formula
C6H2Cl3NO2
Molecular weight
226.44

Names & synonyms

3,4,5-Trichloronitrobenzene1,2,3-Trichloro-5-nitrobenzene20098-48-0Benzene, 1,2,3-trichloro-5-nitro-DTXSID50262053,4,5-trichloro-1-nitrobenzeneEINECS 243-511-6UNII-AH0CU8672KAH0CU8672KNSC-523881DTXCID006205NSC 523881
Show more names
Anagrelide Impurity 113,4,5-Trichlornitrobenzol3,4,5-DICHLORONITROBENZENE1,2,3-TRICHLORO-5-NITROBENZNE5-NITRO-1,2,3-TRICHLOROBENZENEBenzene,1,2,3-trichloro-5-nitro-1,2,3-Trichloro-5-nitrobenzene,98%
TRICHLORONITROBENZENE, 3,4,5-RefChem:90910BENZENE, 1,2,3-TRICHLORO-5-NITROHHLCSFGOTLUREE-UHFFFAOYSA-NInChI=1/C6H2Cl3NO2/c7-4-1-3(10(11)12)2-5(8)6(4)9/h1-2MFCD00061096Anagrelide Impurity 151,2,3-trichloro-5-nitro-benzene

Database identifiers

CAS
20098-48-0
PubChem CID
88365
DTXSID
DTXSID5026205
ChEMBL
CHEMBL1443813
UNII
AH0CU8672K
EC Number
243-511-6
Nikkaji
J141.356B

Properties

Computed structural properties

XLogP
3.9
Topological polar surface area
45.8 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
2
Rotatable bonds
0
Heavy atoms
12
Formal charge
0
Complexity
172

Experimental & physicochemical properties

SpringerMaterials PropertiesCrystal structure
Density1.807 (NTP, 1992) - Denser than water; will sink
Solubilityless than 1 mg/mL at 59 °F (NTP, 1992)
Melting Point162.5 °F (NTP, 1992)
Physical Description3,4,5-trichloronitrobenzene appears as pale-yellow crystals or yellow crystalline solid. (NTP, 1992)

Physicochemical properties

Melting point
68 · 68-71 °C (lit.)
Boiling point
288 °C · 288°C (rough estimate)
Density
1.807 · 1.8070
refractive index
1.63 · 1.6300 (estimate)
storage temp.
Sealed in dry,Room Temperature
solubility
Chloroform (Slightly), Methanol (Slightly)
form
Solid
color
Pale Orange
Water Solubility
0.1 g/100 · <0.1 g/100 mL at 15 ºC
BRN
2505480 · 2505480
InChI
InChI=1S/C6H2Cl3NO2/c7-4-1-3(10(11)12)2-5(8)6(4)9/h1-2H
InChIKey
HHLCSFGOTLUREE-UHFFFAOYSA-N
SMILES
C1(Cl)=CC([N+]([O-])=O)=CC(Cl)=C1Cl
CAS DataBase Reference
20098 · 20098-48-0(CAS DataBase Reference)
FDA UNII
0 CU8672K · AH0CU8672K
NIST Chemistry Reference
1 · Benzene, 1,2,3-trichloro-5-nitro-(20098-48-0)
EPA Substance Registry System
1 · Benzene, 1,2,3-trichloro-5-nitro- (20098-48-0)
UNSPSC Code
12352100 · 12352100
NACRES
22 · NA.22
Symbol(GHS)
7 · GHS07
Signal word
Warning
Hazard statements
302 · H302+H312+H332-H315-H319-H335
Precautionary statements
261 · P261-P280-P301+P312-P302+P352+P312-P304+P340+P312-P305+P351+P338
Hazard Codes
Xn
Risk Statements
20 · 20/21/22-36/37/38
Safety Statements
36 · 36/37/39-36/37
RIDADR
2811 · 2811
WGK Germany
3 · 3
Hazard Note
Harmful
HazardClass
6.1 · 6.1
PackingGroup
III
HS Code
29049090 · 29049090

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 44.6% (37 of 83) of reports.

Warning

H302 (54.2%): Harmful if swallowed [Warning Acute toxicity, oral]

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

Aggregated GHS information provided per 83 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

DOT LabelPoison
Fire HazardsFlash point data for this compound are not available; however, it is probably combustible. (NTP, 1992)
Health HazardsSYMPTOMS: Exposure to this type of compound may cause eye and skin irritation. Absorption into the body leads to formation of methemoglobin which in sufficient concentration causes cyanosis.
Reactive GroupNitro, Nitroso, Nitrate, and Nitrite Compounds, Organic
Reactivity ProfileThis type of compound is incompatible with strong bases and strong oxidizing agents. (NTP, 1992).
Air and Water ReactionsInsoluble in water.
Hazard Classes and CategoriesAcute Tox. 4 (54.2%)

Safety & protection

Fire FightingFires involving this material can be controlled with a dry chemical, carbon dioxide or Halon extinguisher. (NTP, 1992)
First Aid · 1 item

EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop.

Nonfire Spill Response · 1 item

SMALL SPILLS AND LEAKAGE: If you spill this chemical, you should dampen the solid spill material with water, then transfer the dampened material to a suitable container. Use absorbent paper dampened with water to pick up any remaining material. Seal your contaminated clothing and the absorbent paper in a vapor-tight plastic bag for eventual disposal. Wash all contaminated surfaces with a soap and water solution. Do not reenter the contaminated area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned.

Isolation and EvacuationExcerpt from ERG Guide 154 [Substances - Toxic and/or Corrosive (Non-Combustible)]:
Personal Protective Equipment (PPE) · 1 item

RECOMMENDED RESPIRATOR: Where the neat test chemical is weighed and diluted, wear a NIOSH-approved half face respirator equipped with an organic vapor/acid gas cartridge (specific for organic vapors, HCl, acid gas and SO2) with a dust/mist filter. (NTP, 1992)

Safety data

wgk
3
ridadr
2811
hs_code
29049090
risk_code
20/21/22-36/37/38
Signal word
Warning
Symbol(GHS)
GHS07
hazard_code
Xn
hazard_note
Harmful
safety_code
36/37/39-36/37
hazard_class
6.1
packing_group
III
Hazard statements
H302+H312+H332-H315-H319-H335
Precautionary statements
P261-P280-P301+P312-P302+P352+P312-P304+P340+P312-P305+P351+P338

Chemistry & industry

Applications

Uses3,4,5-Trichloronitrobenzene a reagent, used in the synthesis of INT131, a PPARγ molecule that regulates insulin sensitivity. Also is used in the synthesis of thyroid hormone receptor β selective ligands that are used in hormone treatments.

General DescriptionPale-yellow crystals or yellow crystalline solid.

Upstream & downstream products

Upstream raw materials

2,6-Dichloro-4-nitroanilineCopper(I) chlorideHydrochloric acid

Downstream products

2,6-Dichloro-4-nitroanisole1,3-Dichloro-2-fluorobenzene

Suppliers100 total

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
武汉英诺医药科技有限公司+86-027-59232304 15387063101 · [email protected]
上海毕合生物化学技术有限公司13816464724 · [email protected]
武汉欣扬瑞和化学科技有限公司13720274133 · [email protected]
广州隽沐生物科技股份有限公司020-36607679; 13502246435 · [email protected]
武汉欣扬瑞和化学科技有限公司153-07155313 15307155313 · [email protected]
上海凌凯科技股份有限公司58950110 13124863828 · [email protected]
陕西缔都新材料有限公司029-63373950 17392216152 · [email protected]
普善实业(陕西)有限公司029-81310890 18165209495 · [email protected]
宁波季诺化学品有限公司0574-87314919 057487319282 · [email protected]
爱斯特(成都)生物制药股份有限公司+86-28-85122536 85324413 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
广州隽唐科技有限公司020-36607679 13502246435 · [email protected]
毕佳索(上海毕得医药科技股份有限公司)400-6005915 · [email protected]
Syntechem Co.,Ltd[email protected]
Ark Pharm, Inc.847-367-3680 · [email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
阿法埃莎(中国)化学有限公司400-6106006 · [email protected]
安耐吉化学&3A(安徽泽升科技股份有限公司)400-0056266 · [email protected]
常州安轩化工有限公司13912302692 · [email protected]
湖北兴琰新材料科技有限公司13129948835 · [email protected]
梯希爱(上海)化工贸易有限公司021-61109150 · [email protected]
上海瀚鸿科技股份有限公司021-54306202 13764082696 · [email protected]
山东沃德森生物科技有限公司0531-88723173 18596073690 · [email protected]
嘉兴市艾森化工有限公司0573-85285100 18627885956 · [email protected]
杭州明苏科技有限公司571-88199336 18957129209 · [email protected]
上海隆盛化工有限公司58099637 13585536065 · [email protected]
山东西亚化学有限公司13355009207 13355009207 · [email protected]
武汉盈邦医药有限公司+86-13296627870; +86-13971566811 · [email protected]
四川库利南科技有限公司400-1166-196 18981987031 · [email protected]
天津希恩思生化科技有限公司400 638 7771 · [email protected]
南京诺利斯医药科技有限公司13901585132 · [email protected]
江苏艾康生物医药研发有限公司025-66113011 13913916777 · [email protected]
TOKYO CHEMICAL INDUSTRY CO., LTD.03-36680489 · [email protected]
深圳振强药物研发有限公司0755-66853366 13670046396 · [email protected]
武汉普洛夫生物科技有限公司17612776928 · [email protected]
山东益众新材料有限公司0531-69958783 15508681609 · [email protected]
上海毕得医药科技股份有限公司400-164-7117 18317119277 · [email protected]
北京奥秘佳得医药科技有限公司+86-13522808617 · [email protected]
上海石洋化工有限公司021-56795766 · [email protected]
凯试(上海)科技有限公司021-50135380 · [email protected]
Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
AN PharmaTech Co Ltd86(21)68097365 · [email protected]
江苏倍达医药科技有限公司0512-63009836 18994340901 · [email protected]
九鼎化学(上海)科技有限公司4009209199 · [email protected]
嘉兴市德亿化工有限公司0573-85866609 13325730825 · [email protected]
sgtlifesciences pvt ltd+91-8790379245 · [email protected]
上海阿拉丁生化科技股份有限公司6206333 13167063860 · [email protected]
湖北源梦生物科技有限公司027-68897569 18120462897 · [email protected]
成都润泽本土化工有限公司028-88469284 18000562381 · [email protected]

Related reactions

89 records
New reaction record
HRID 46784 reaction equation
HRID 46784As reactantuspto-grants-1979_11
HRID 65275 reaction equation
HRID 65275As reactantuspto-grants-1986_09
HRID 121762 reaction equation
HRID 121762As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)
HRID 122999 reaction equation
HRID 122999As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)
HRID 127532 reaction equation
HRID 127532As reactantuspto-grants-1981_03
HRID 127540 reaction equation
HRID 127540As reactantuspto-grants-1981_03
HRID 127548 reaction equation
HRID 127548As reactantuspto-grants-1981_03
HRID 127826 reaction equation
HRID 127826As reactantuspto-grants-1981_03
Page 1 of 12

Compound notes

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On this pageBasic informationOverviewNames & identifiersPropertiesSafety & regulationChemistry & industryRelated reactionsCompound notes