HuagongsheHuagongshe Chemistry Print Report · For research reference only
2,4,5-Trichloroaniline
245TCA · C6H4NO5 · NSC 64139 · AKOS BBS-00003553 · TIMTEC-BB SBB003585 · 2,4,5-TRICHLOROANILINE · Aniline, 2,4,5-trichloro- · 2,4,5-Trichloroaniline,97%
Identifiers & Physical Properties
| CAS No. | 636-30-6 |
|---|---|
| Molecular formula | C6H4Cl3N |
| Average molar mass | 196.5 g/mol |
| Monoisotopic mass | 194.94093217 g/mol |
| SMILES | Nc1cc(Cl)c(Cl)cc1Cl |
| InChIKey | GUMCAKKKNKYFEB-UHFFFAOYSA-N |
| PubChem CID | 12487 |
| EC No. | 211-254-9 |
| DTXSID | DTXSID5044152 |
Chemical & Physical Properties
| XLogP | 3.7 |
|---|---|
| Topological polar surface area | 26 |
| Hydrogen bond donors | 1 |
| Hydrogen bond acceptors | 1 |
| Rotatable bonds | 0 |
| Heavy atoms | 10 |
| Formal charge | 0 |
| Complexity | 120 |
| Chemical classes | Textile |
| SpringerMaterials Properties | Nuclear quadrupole resonance spectroscopy |
| LogP (partition coefficient) | 3.31 |
| Melting point | 93-95 °C(lit.) |
| Boiling point | 270 °C(lit.) |
| Density | 1.6807 (rough estimate) |
| Refractive index | 1.6300 (estimate) |
| Flash point | 175 °C |
| Storage conditions | Store below +30°C. |
| Solubility | Chloroform (Slightly), Methanol (Slightly)0.094 g/L (15 ºC) |
| pKa (acidity coefficient) | 0.96±0.10(Predicted) |
| Physical state | powder to crystal |
| Color | White to Almost white |
| BRN | 879091 |
| Henry's law constant | 1.3×101 mol/(m3Pa) at 25℃, Zhang et al. (2010) |
| InChI | 1S/C6H4Cl3N/c7-3-1-5(9)6(10)2-4(3)8/h1-2H,10H2 |
| InChIKey | GUMCAKKKNKYFEB-UHFFFAOYSA-N |
| SMILES | Nc1cc(Cl)c(Cl)cc1Cl |
| CAS DataBase Reference | 636-30-6(CAS DataBase Reference) |
| FDA UNII | 7XKK8S8WO0 |
| NIST Chemistry Reference | Benzenamine, 2,4,5-trichloro-(636-30-6) |
| EPA Substance Registry System | 2,4,5-Trichloroaniline (636-30-6) |
| UNSPSC Code | 12352100 |
| NACRES | NA.22 |
| GHS pictogram | GHS06,GHS08,GHS09 |
| Signal word | Danger |
| GHS hazard statements | H301+H311+H331-H373-H410 |
| GHS precautionary statements | P501-P273-P260-P270-P271-P264-P280-P391-P314-P361+P364-P301+P310+P330-P302+P352+P312-P304+P340+P311-P403+P233-P405 |
| Target organs | Liver |
| Hazard symbols | T,N |
| Risk statements (R) | 23/24/25-33-50/53 |
| Safety statements (S) | 28-36/37-45-60-61-28A |
| UN transport number | UN 2811 6.1/PG 2 |
| Water hazard class (WGK) | 3 |
| Hazard Note | Toxic |
| TSCA inventory status | TSCA listed |
| Hazard class | 6.1Acute Tox. 3 DermalAcute Tox. 3 InhalationAcute Tox. 3 OralAquatic Acute 1Aquatic Chronic 1STOT RE 2 Oral |
| Packing group | II |
| Customs code | 29214210 |
| Storage class | 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects |
| REACH registrations | Active |
| Limited quantities | 5.0 kg (11 lbs) (solid) |
| Excepted quantities | Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L) |
Safety & Regulations
| GHS classification | This chemical does not meet GHS hazard criteria for 0.5% (1 of 199) of reports.DangerH301 (99.5%): Toxic if swallowed [Danger Acute toxicity, oral]P260, P261, P262, P264, P270, P271, P273, P280, P301+P316, P302+P352, P304+P340, P316, P319, P321, P330, P361+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 199 reports by companies from 13 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatory information | Chemical: Benzenamine, 2,4,5-trichloro-Status: Active Update: 28-03-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/134682,4,5-Trichloroaniline: Does not have an individual approval but may be used under an appropriate group standard |
| Other safety information | IMAP assessments - Benzenamine, 2,4,5-trichloro-: Human health tier I assessment |
| Hazard Classes and Categories | Acute Tox. 3 (99.5%) |
| Water hazard class (WGK) | 3 |
| TSCA inventory status | TSCA listed |
| UN transport number | UN 2811 6.1/PG 2 |
| Customs code | 29214210 |
| Risk statements (R) | 23/24/25-33-50/53 |
| Signal word | Danger |
| GHS pictogram | GHS06,GHS08,GHS09 |
| Hazard symbols | T,N |
| hazard_note | Toxic |
| Safety statements (S) | 28-36/37-45-60-61-28A |
| Hazard class | 6.1Acute Tox. 3 DermalAcute Tox. 3 InhalationAcute Tox. 3 OralAquatic Acute 1Aquatic Chronic 1STOT RE 2 Oral |
| Storage class | 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects |
| Packing group | II |
| Target organs | Liver |
| GHS hazard statements | H301+H311+H331-H373-H410 |
| Limited quantities | 5.0 kg (11 lbs) (solid) |
| Excepted quantities | Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L) |
| REACH registrations | Active |
| GHS precautionary statements | P501-P273-P260-P270-P271-P264-P280-P391-P314-P361+P364-P301+P310+P330-P302+P352+P312-P304+P340+P311-P403+P233-P405 |
Applications & Uses
Uses
2,4,5-Trichloroaniline is a chlorinated aniline used in the preparation of azo dyes, insecticides, herbicides as well as in antiviral agents.