기본 정보
- 표준 SMILES
N#Cc1ccc(N)cc1- InChIKey
YBAZINRZQSAIAY-UHFFFAOYSA-N- 분자식
- C7H6N2
- 평균 분자량
- 118.14 g/mol
- 단동위원소 질량
- 118.0530982
이름 및 식별자
- 우선 이름
- 4-Aminobenzonitrile
- IUPAC
- 4-aminobenzonitrile
- 현지명
- 4-아미노벤조니트릴
- 영어명
- 4-Aminobenzonitrile
- 분자식
- C7H6N2
- 분자량
- 118.14
이름 및 동의어
4-Aminobenzonitrile873-74-54-CyanoanilineP-AMINOBENZONITRILEp-CyanoanilineBenzonitrile, 4-amino-Benzonitrile, p-amino-1-Amino-4-cyanobenzenePB8V69Y76TDTXSID0061240NSC-7625para-aminobenzonitrile
이름 더 보기
4-아미노벤조니트릴P-아미노벤조나이트릴4-AMinobenzonitirlePABNNSC 7625AKOS 91151AKOS B029065p-cyano-anilin
RefChem:97838DTXCID3048578212-850-1Aniline, p-cyano-MFCD000078214-amino-benzonitrilep-Cyanophenylamineaniline, 4-cyano-
데이터베이스 식별자
- CAS
873-74-5- PubChem CID
- 13396
- DTXSID
DTXSID0061240- UNII
- PB8V69Y76T
- EC Number
- 212-850-1
- Nikkaji
- J46.531C
물성
구조 계산 물성
- XLogP
- 1.3
- 극성 표면적
- 49.8 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 0
- 무거운 원자 수
- 9
- 형식 전하
- 0
- 복잡도
- 125
실험 및 물리화학적 성질
Vapor Pressure0.00887 [mmHg]
Physical DescriptionOff-white crystalline powder; Slightly soluble in water; [MSDSonline]
물리화학적 성질
- 녹는점
- 83 · 83-85 °C(lit.)
- 끓는 점
- 167 °C · 167 °C / 1mmHg
- 밀도
- 1.1151 · 1.1151 (rough estimate)
- 증기압
- 0.002 · 0.002-0.005Pa at 20-25℃
- 굴절률
- 1.55 · 1.5500 (estimate)
- 저장 조건
- Keep in dark place,Inert atmosphere,Room temperature
- 용해도
- 클로로포름(약간 용해됨), 에틸아세테이트(약간 용해됨), 메탄올(약간 용해됨)
- 물리적 상태
- 결정질 분말 덩어리
- 산도 계수 (pKa)
- 1.74 · 1.74(at 25℃)
- 색상
- 미색 또는 베이지색에서 주황색-노란색
- 수용성
- 에틸 아세테이트, 디클로로메탄 및 클로로포름에 용해됩니다. 물에 불용성.
- BRN
- 774507 · 774507
- 안정성
- 독성
- InChI
- 1S/C7H6N2/c8-5-6-1-3-7(9)4-2-6/h1-4H,9H2
- InChIKey
- YBAZINRZQSAIAY-UHFFFAOYSA-N
- SMILES
- Nc1ccc(cc1)C#N
- LogP
- 1 at · 1 at 20℃ and pH7
- NIST
- 4 · Benzonitrile, 4-amino-(873-74-5)
- EPA
- 4 · Benzonitrile, 4-amino- (873-74-5)
화학적 성질
off-white or beige to orange-yellow crystalline
안전 및 규제
GHS 분류
GHS Classification
Danger
H301 (88.1%): Toxic if swallowed [Danger Acute toxicity, oral]；H302 (11.9%): Harmful if swallowed [Warning Acute toxicity, oral]；H311 (14.9%): Toxic in contact with skin [Danger Acute toxicity, dermal]；H315 (11.9%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (88.1%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H331 (10.4%): Toxic if inhaled [Danger Acute toxicity, inhalation]；H335 (10.4%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 67 reports by companies from 15 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
유해성 정보
Regulatory Information
Status: Active Update: 04-04-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/25637；Status: Active Update: 05-09-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/17688
4-Aminobenzonitrile: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryAn eye irritant; [eChemPortal: ERMA] An irritant; Effects in high-dose animal studies include cyanosis; [MSDSonline] See NITRILES.
Hazard Classes and CategoriesAcute Tox. 3 (88.1%)；Acute Tox. 4 (11.9%)；Acute Tox. 3 (14.9%)；Skin Irrit. 2 (11.9%)；Eye Irrit. 2A (88.1%)；Acute Tox. 3 (10.4%)；STOT SE 3 (10.4%)
규제 정보
Regulatory Information
Status: Active Update: 04-04-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/25637；Status: Active Update: 05-09-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/17688
4-Aminobenzonitrile: Does not have an individual approval but may be used under an appropriate group standard
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- BX2320000
- ridadr
- UN 2811 6.1/PG 3
- HS 번호
- 29269095
- risk_code
- 22-36-36/37/38-20/21/22
- hazard_code
- Xn,Xi
- safety_code
- 26-36
- 포장분류
- III
- 위험 등급
- 6.1
- 기존화학 물질
- KE-01209
- 위험 참고 사항
- Harmful
- Hazard Classifications
- Acute Tox. 4 OralAquatic Chronic 3Muta. 2
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
용도 및 제조
General Manufacturing InformationBenzonitrile, 4-amino-: ACTIVE
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