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*This document is like a lab demo—an example Certificate of Analysis (COA) that showcases what a COA looks like but may not match the latest batch in all its glory. Think of it as a chemistry experiment: close, but not quite the final reaction!
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Bulk Quote| IUPAC name | 1-chloro-4-methylbenzene |
| canonical smiles | CC1=CC=C(C=C1)Cl |
| inchi | InChI=1S/C7H7Cl/c1-6-2-4-7(8)5-3-6/h2-5H,1H3 |
| inchi key | NPDACUSDTOMAMK-UHFFFAOYSA-N |
| molecular formula | C7H7Cl |
| synonyms | |
| Compound Description |
| Molecular Weight: | 126.58 g/mol |
| XLogP3: | 3.3 |
| Hydrogen Bond Donor Count: | 0 |
| Hydrogen Bond Acceptor Count: | 0 |
| Rotatable Bond Count: | 0 |
| Exact Mass: | 126.0236279 g/mol |
| Monoisotopic Mass: | 126.0236279 g/mol |
| Topological Polar Surface Area: | 0 Ų |
| Heavy Atom Count: | 8 |
| Formal Charge: | 0 |
| Complexity: | 62.8 |
| Isotope Atom Count: | 0 |
| Defined Atom Stereocenter Count: | 0 |
| Undefined Atom Stereocenter Count: | 0 |
| Defined Bond Stereocenter Count: | 0 |
| Undefined Bond Stereocenter Count: | 0 |
| Covalently-Bonded Unit Count: | 1 |
| Compound Is Canonicalized: | Yes |
| Related Compounds |
| hazard signal | Danger |
| hazard classes and categories | |
| precautionary statement codes | P210, P233, P240, P241, P242, P243, P261, P271, P272, P273, P280, P302+P352, P303+P361+P353, P304+P340, P316, P317, P321, P333+P317, P362+P364, P370+P378, P391, P403+P233, P403+P235, P405, and P501 |
| hazard statements | |
| hazards summary | Defats the skin. Histopathological effects to liver (centrilobular hepatocellular hypertrophy), kidney (exacerbation of chronic progressive nephropathy), and adrenal cortex (adrenal cortical hyperplasia) were observed in 90 day feeding study with rats at the highest dose (800 mg/kg). Not mutagenic in Ames salmonella/microsome assay. A very mild skin and eye irritant, based on animal studies. Rapidly absorbed by GI and respiratory tract, with limited absorption through the skin. Primarily excreted through urine. Mildly irritating to skin and eyes of rabbits. A skin sensitizer in the guinea pig maximization test. Effects in high single oral doses with rats include body tremor, decreased motor activity, and cyanosis. Histopathological findings limited to signs of irritation in the GI and respiratory tracts (severity increasing with dosage). Liver and kidney shown to be target organs of toxicity based on 29 and 90 day feeding studies with rats. No effects observed to reproductive organs. No evidence of mutagenicity. May be teratogenic at doses maternally toxic based on limited evidence from studies with the o-isomer. The major hazards encountered in the use and handling of 4-chlorotoluene stem from its toxicologic properties, and flammability. Exposure may occur at sites where 4-chlorotoluene is manufactured or used as a solvent, disinfectant, or as an intermediate for organic chemicals and dyes. This colorless liquid may exert its strong irritant properties upon dermal contact or inhalation. Avoid breathing vapor. This may necessitate wearing a full-face mask self-contained breathing apparatus. Boots, and protective gloves are recommended. particularly when handling broken packages of this substance. Wash away any material which may have contacted the body with copious amounts of water. While this substance must be moderately heated before ignition occurs (flash point 140 °F, open cup), 4-chlorotoluene is nevertheless considered a combustion hazard. For fires involving 4-chlorotoluene, extinguish with "alcohol foam", CO2, dry chemical, or water in flooding quantities as fog (solid streams may be inefective). Flooding quantities of water also should be applied, from as far a distance as possible, to cool affected containers. This substance should be stored away from sparks, flames, and other sources of ignition. Shipping regulations and other DOT regulatory requirements should be consulted before transport. For small spills of 4-chlorotoluene, take up with sand or other noncombustible absorbent and place into containers for later disposal. For large spills, dike to prevent 4-chlorotoluene from entering water sources and sewers. Use water spray to knock down vapor. Before implementing land disposal of waste residue (including waste sludge) consult with environmental regulatory agencies for guidance. |
| symptoms | Skin Symptoms: Dry skin. Redness. Pain. Eye Symptoms: Redness. Pain. |
