기본 정보
- 표준 SMILES
Cc1ccc(C#N)cc1- InChIKey
VCZNNAKNUVJVGX-UHFFFAOYSA-N- 분자식
- C8H7N
- 평균 분자량
- 117.15 g/mol
- 단동위원소 질량
- 117.05784922
개요
P-tolunitrile is a beige solid at 62.6 °F. (NTP, 1992)
이름 및 식별자
- 우선 이름
- p-Tolunitrile
- IUPAC
- 4-methylbenzonitrile
- 영어명
- p-Tolunitrile
- 분자식
- C8H7N
- 분자량
- 117.15
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- CAS
104-85-8- PubChem CID
- 7724
- DTXSID
DTXSID6026169- ChEMBL
CHEMBL1386404- UNII
- H20555V8NO
- EC Number
- 203-244-8
- Nikkaji
- J10.115J
물성
구조 계산 물성
- XLogP
- 2.4
- 극성 표면적
- 23.8 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 1
- 회전 가능 결합 수
- 0
- 무거운 원자 수
- 9
- 형식 전하
- 0
- 복잡도
- 123
실험 및 물리화학적 성질
Physical Description
P-tolunitrile is a beige solid at 62.6 °F. (NTP, 1992)
Liquid
물리화학적 성질
- 녹는점
- 26 · 26-28 °C(lit.)
- 끓는 점
- 103 · 103-106 °C20 mm Hg(lit.)
- 밀도
- 0.981 g/mL · 0.981 g/mL at 25 °C(lit.)
- 굴절률
- 1.5285 · 1.5285-1.5305
- 인화점
- 185 °F · 185 °F
- 저장 조건
- 30 °C · Store below +30°C.
- 용해도
- 알코올: 매우 용해됨
- 물리적 상태
- 점성 액체
- Specific Gravity
- 0.981 · 0.981
- 색상
- 투명한
- 수용성
- 17 · 17&C에서 <0.1g/100mL
- Merck
- 14 · 14,9538
- BRN
- 507386 · 507386
- 안정성
- 안정적인. 강한 산화제, 강한 염기와 호환되지 않습니다.
- InChI
- 1S/C8H7N/c1-7-2-4-8(6-9)5-3-7/h2-5H,1H3
- InChIKey
- VCZNNAKNUVJVGX-UHFFFAOYSA-N
- SMILES
- Cc1ccc(cc1)C#N
- NIST
- 4 · Benzonitrile, 4-methyl-(104-85-8)
- EPA
- p-Tolunitrile (104-85-8)
화학적 성질
This substance is a clear colorless liquid or beige solid that exhibits toxicity and flammability. It should avoid contact with the skin.
안전 및 규제
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 0.5% (1 of 207) of reports.
Danger
H315 (99%): Causes skin irritation [Warning Skin corrosion/irritation]
P233, P260, P261, P264, P264+P265, P271, P273, P280, P284, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P342+P316, P362+P364, P403, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 207 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory Information
Benzonitrile, 4-methyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzonitrile, 4-methyl- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
Status: Active Update: 23-03-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/16371
4-Tolunitrile: Does not have an individual approval but may be used under an appropriate group standard
Reactivity Profile
Nitriles, such as P-TOLUNITRILE, may polymerize in the presence of metals and some metal compounds. They are incompatible with acids; mixing nitriles with strong oxidizing acids can lead to extremely violent reactions. Nitriles are generally incompatible with other oxidizing agents such as peroxides and epoxides. The combination of bases and nitriles can produce hydrogen cyanide. Nitriles are hydrolyzed in both aqueous acid and base to give carboxylic acids (or salts of carboxylic acids). These reactions generate heat. Peroxides convert nitriles to amides. Nitriles can react vigorously with reducing agents. Acetonitrile and propionitrile are soluble in water, but nitriles higher than propionitrile have low aqueous solubility. They are also insoluble in aqueous acids.
안전 및 보호
First Aid
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
SMALL SPILLS AND LEAKAGE: Should a spill occur while you are handling this chemical, you should dampen the solid spill material with alcohol, then transfer the dampened material to a suitable container. Use absorbent paper dampened with alcohol to pick up any remaining material. Seal the absorbent paper, and any of your clothes, which may be contaminated, in a vapor-tight plastic bag for eventual disposal. Solvent wash all contaminated surfaces with alcohol followed by washing with a strong soap and water solution. Do not reenter the contaminate area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned.
Personal Protective Equipment (PPE)
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)
안전 데이터
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- XV0700000
- HS 번호
- 29269095
- risk_code
- 36/37/38-43-36/38
- hazard_code
- Xi
- safety_code
- 26-36/37-37-36
- 기존화학 물질
- 2014-3-5918
- 위험 참고 사항
- Irritant
- Hazard Classifications
- Eye Irrit. 2Resp. Sens. 1Skin Irrit. 2STOT SE 3
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
용도 및 제조
General Manufacturing Information
Pesticide, Fertilizer, and Other Agricultural Chemical Manufacturing
Benzonitrile, 4-methyl-: ACTIVE
응용 분야
용도p-Tolunitrile is a reagent used in the preparation of 1H-Indazoles from imidates and nitrosobenzenes.
일반 설명Beige solid at 62.6° F.
상·하류 제품 정보
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