기본 정보
- CAS
25550-22-5- 표준 SMILES
Cc1ccccc1C#N- InChIKey
NWPNXBQSRGKSJB-UHFFFAOYSA-N- 분자식
- C8H7N
- 평균 분자량
- 117.15 g/mol
- 단동위원소 질량
- 117.05784922
개요
O-tolunitrile is a light blue clear liquid. (NTP, 1992)
이름 및 식별자
- 우선 이름
- 2-Methylbenzonitrile
- IUPAC
- 2-methylbenzonitrile
- 영어명
- o-Tolunitrile
- 분자식
- C8H7N
- 분자량
- 117.15
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- CAS
25550-22-5、529-19-1- PubChem CID
- 10721
- DTXSID
DTXSID6022050- ChEMBL
CHEMBL1361840- UNII
- 3048F2A3KT
- EC Number
- 208-451-7
- Nikkaji
- J6.679F
물성
구조 계산 물성
- XLogP
- 2.2
- 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
- 131
실험 및 물리화학적 성질
Physical Description
O-tolunitrile is a light blue clear liquid. (NTP, 1992)
Liquid; [Merck Index] Colorless liquid with an almond-like odor; [Alfa Aesar MSDS]
물리화학적 성질
- 녹는점
- -13 °C · -13 °C
- 끓는 점
- 205 °C · 205 °C(lit.)
- 밀도
- 0.989 g/mL · 0.989 g/mL at 25 °C(lit.)
- 굴절률
- 20 · n20/D 1.5279(lit.)
- 인화점
- 184 °F · 184 °F
- 저장 조건
- 30 °C · Store below +30°C.
- 용해도
- 클로로포름(약간 용해됨), 메탄올(약간 용해됨)
- 물리적 상태
- 액체
- 색상
- 무색투명~미황색
- 수소이온지수(pH)
- 7 · 7 (H2O, 20℃)
- 폭발한계
- 1.1 · 1.1-6.7%(V)
- 수용성
- 17 · 17&C에서 <0.1g/100mL
- Merck
- 14 · 14,9537
- BRN
- 1857417 · 1857417
- Henry's Law Constant
- 7.6 · 7.6×10-1 mol/(m3Pa) at 25℃, Schüürmann (2000)
- Dielectric constant
- 18.5 · 18.5
- InChI
- 1S/C8H7N/c1-7-4-2-3-5-8(7)6-9/h2-5H,1H3
- InChIKey
- NWPNXBQSRGKSJB-UHFFFAOYSA-N
- SMILES
- Cc1ccccc1C#N
- NIST
- 2 · Benzonitrile, 2-methyl-(529-19-1)
- EPA
- o-Tolunitrile (529-19-1)
화학적 성질
clear colorless to slightly yellow liquid
안전 및 규제
GHS 분류
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P264, P273, P280, P302+P352, P321, P332+P317, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 149 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory Information
Chemical: Benzonitrile, 2-methyl-
2-Tolunitrile: Does not have an individual approval but may be used under an appropriate group standard
Reactivity Profile
Nitriles, such as O-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: If you spill this chemical, use absorbent paper to pick up all liquid spill material. Your contaminated clothing and absorbent paper should be sealed 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 contaminated 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
- XV0600000
- ridadr
- 3276
- HS 번호
- 29269095
- risk_code
- 38-52/53-36/37/38
- hazard_code
- Xi
- safety_code
- 61-37-36-26-24/25
- Hazard Classifications
- Aquatic Chronic 3Skin Irrit. 2
- 스토리지 클래스
- 10 - Combustible liquids
화학 및 산업
용도 및 제조
응용 분야
용도o-Tolyl Cyanide, is a versatile intermediate, used in the synthesis of various pharmaceutical and biologically active compounds. It can be used in the preparation of highly efficient triarylene conjugated dyes for sensitized solar cells
일반 설명Light blue clear liquid.
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