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p-Tolunitrile

HCID 7724
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인쇄 미리보기
기본 정보개요이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트
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기본 정보

CAS
104-85-8
표준 SMILES
Cc1ccc(C#N)cc1
InChIKey
VCZNNAKNUVJVGX-UHFFFAOYSA-N
분자식
C8H7N
평균 분자량
117.15 g/mol
단동위원소 질량
117.05784923

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

p-Tolunitrile4-METHYLBENZONITRILE104-85-84-Cyanotoluene4-Tolunitrilep-Cyanotoluenep-MethylbenzonitrileBenzonitrile, 4-methyl-p-Toluonitrilep-Tolylnitrilep-Tolunitrilp-Toluenenitrile
이름 더 보기
CNTP-CYANO TOLUENEP-Tounitrilep-Tolumitrile
p-Toluic nitrile1-Methyl-4-cyanobenzene4-Methylcyanobenzene4-ToluenkarbonitrilNitril kyseliny p-toluylovep-Tolunitril [Czech]4-Toluenkarbonitril [Czech]Nitril kyseliny p-toluylove [Czech]

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

SpringerMaterials Properties13C nuclear magnetic resonance spectrum
Density0.9805 at 86 °F (NTP, 1992) - Less dense than water; will float
Solubilityless than 1 mg/mL at 63 °F (NTP, 1992)
Flash Point185 °F (NTP, 1992)
Boiling Point423.7 °F at 760 mmHg (NTP, 1992)
Melting Point85.1 °F (NTP, 1992)
Physical Description · 2건

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.

안전 및 규제

안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.

GHS 분류

GHS Classification · 5건

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 · 3건

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)

REACH registered substance: p-toluonitrile (EC: 203-244-8)

4-Tolunitrile: Does not have an individual approval but may be used under an appropriate group standard

DOT LabelFlammable Liquid Poison
Fire HazardsThis chemical is combustible. (NTP, 1992)
Health HazardsExcerpt from ERG Guide 131 [Flammable Liquids - Toxic]:
Reactive GroupNitriles
Reactivity Profile · 1건

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.

화학 및 산업

용도 및 제조

U.S. Production2021: 88,184 lb
Industry UsesIntermediate
General Manufacturing Information · 2건

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

상류 원료

4-메틸벤즈아미드옥심p-메틸스타이렌4-메틸벤질아민4-메틸벤질클로라이드

하류 제품

4-Cyanobenzaldehyde4-Methylbenzene-1-carboximidamide hydrochloride4-(4-Methylpiperazinomethyl)benzoic acid4-Methyl-benzamidine아크리바스틴5-Methylquinoline

관련 반응

91건
반응 기록 만들기
HRID 9748 반응식
HRID 9748반응물로uspto-grants-2006_08
HRID 52331 반응식
HRID 52331반응물로uspto-grants-1997_04
HRID 53403 반응식
HRID 53403생성물로uspto-grants-1997_04
HRID 54900 반응식
HRID 54900반응물로uspto-grants-1997_04
HRID 103904 반응식
HRID 103904반응물로Training data from https://doi.org/10.1039/C8SC04228D (2/10)
HRID 106535 반응식
HRID 106535반응물로Training data from https://doi.org/10.1039/C8SC04228D (2/10)
HRID 139444 반응식
HRID 139444반응물로Training data from https://doi.org/10.1039/C8SC04228D (9/10)
HRID 140548 반응식
HRID 140548반응물로Training data from https://doi.org/10.1039/C8SC04228D (9/10)
1 / 12 페이지

화합물 노트

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더보기
새 노트새 반응견적 요청하기
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.

Air and Water ReactionsInsoluble in water.
Hazard Classes and CategoriesSkin Irrit. 2 (99%)

안전 및 보호

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

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 · 1건

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.

Isolation and EvacuationExcerpt from ERG Guide 131 [Flammable Liquids - Toxic]:
Personal Protective Equipment (PPE) · 1건

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
4-메틸-3-니트로벤즈아미드
3-니트로-p-톨루익산
2,4,6-트립-톨릴-1,3,5-트리아진
(4-시아노벤질)포스폰산디에틸에스테르
4-(Difluoromethyl)benzonitrile
(-)-[(S)-1-브로모에틸]벤젠
4-메틸(티오벤자미드)