기본 정보
- 표준 SMILES
COc1ccc(CC#N)cc1- InChIKey
PACGLQCRGWFBJH-UHFFFAOYSA-N- 분자식
- C9H9NO
- 평균 분자량
- 147.17 g/mol
- 단동위원소 질량
- 147.06841391
이름 및 식별자
- 우선 이름
- Benzeneacetonitrile, 4-methoxy-
- IUPAC
- 2-(4-methoxyphenyl)acetonitrile
- 현지명
- (4-메톡시페닐)아세토나이트릴
- 영어명
- 4-Methoxybenzyl cyanide
- 분자식
- C9H9NO
- 분자량
- 147.17
이름 및 동의어
4-Methoxyphenylacetonitrile104-47-2(4-methoxyphenyl)acetonitrilep-MethoxyphenylacetonitrileBenzeneacetonitrile, 4-methoxy-p-Methoxybenzyl cyanideAnisylacetonitrilep-MethoxybenzeneacetonitrileAcetonitrile, (p-methoxyphenyl)-NSC 96EINECS 203-206-0BRN 0509162
이름 더 보기
(4-메톡시페닐)아세토나이트릴4-MethoxyphenylPARA METHOXY PHENYL ACETONITRILEP-ANISYL CYANIDEPAI 106JACS-104-47-2ANISYL CYANIDE
DTXSID00515264-10-00-00555 (Beilstein Handbook Reference)RefChem:562967DTXCID1030076203-206-02-(4-methoxyphenyl)acetonitrile4-Methoxybenzyl cyanide4-Anisyl cyanide
데이터베이스 식별자
- CAS
104-47-2- PubChem CID
- 66031
- DTXSID
DTXSID0051526- ChEMBL
CHEMBL2228958- UNII
- 34M6VU8U7X
- EC Number
- 203-206-0
- Nikkaji
- J31.174J
물성
구조 계산 물성
- XLogP
- 1.6
- 극성 표면적
- 33 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 11
- 형식 전하
- 0
- 복잡도
- 150
실험 및 물리화학적 성질
SpringerMaterials PropertiesOptical coefficient
LogP1.7
Collision Cross Section127.3 Ų [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: APCI+; Dataset: TOXCAST; Source Identifier: DTXSID0051526]
물리화학적 성질
- 녹는점
- 8 °C · 8 °C
- 끓는 점
- 286 · 286-287 °C (lit.)
- 밀도
- 1.085 g/mL · 1.085 g/mL at 25 °C (lit.)
- 굴절률
- 20 · n20/D 1.531(lit.)
- 인화점
- 230 °F · >230 °F
- 저장 조건
- Sealed in dry,Room Temperature
- 용해도
- 0.01 g/L · 0.01g/L
- 물리적 상태
- 액체
- Specific Gravity
- 1.085 · 1.085
- 색상
- 무색투명~미황색
- 수소이온지수(pH)
- 4.5 · 4.5 (100g/l, H2O, 20℃)suspension
- 폭발한계
- 1.2 · 1.2-9.4%(V)
- BRN
- 509162 · 509162
- InChI
- 1S/C9H9NO/c1-11-9-4-2-8(3-5-9)6-7-10/h2-5H,6H2,1H3
- InChIKey
- PACGLQCRGWFBJH-UHFFFAOYSA-N
- SMILES
- COc1ccc(CC#N)cc1
- NIST
- 4 · Benzeneacetonitrile, 4-methoxy-(104-47-2)
- EPA
- 4 · Benzeneacetonitrile, 4-methoxy- (104-47-2)
화학적 성질
Clear colorless to slightly yellow liquid
안전 및 규제
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 2% (1 of 51) of reports.
Danger
H301 (98%): Toxic if swallowed [Danger Acute toxicity, oral]
P264, P270, P273, P301+P316, P321, P330, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 51 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory Information
Chemical: Benzeneacetonitrile, 4-methoxy-
(4-Methoxyphenyl) acetonitrile: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesAcute Tox. 3 (98%)
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- AM0810000
- ridadr
- UN 3276 6.1/PG 3
- HS 번호
- 29269095
- risk_code
- 20/21/22-36/37/38-52/53-25
- hazard_code
- Xn,T,Xi
- safety_code
- 26-37/39-36/37-61-45-36
- 포장분류
- III
- 위험 등급
- 6.1
- 기존화학 물질
- 2003-3-2322
- F 고인화성물질
- 8
- Hazard Classifications
- Acute Tox. 3 OralAquatic Chronic 3
- 스토리지 클래스
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
화학 및 산업
용도 및 제조
General Manufacturing InformationBenzeneacetonitrile, 4-methoxy-: ACTIVE
응용 분야
용도4-Methoxybenzyl cyanide is used in the biosynthesis of p-methoxyphenylacetic acid by immobilized Bacillus subtilis ZJB-063.
일반 설명4-Methoxyphenylacetonitrile has been isolated from the sponge Psammaplysilla purpurea.
상·하류 제품 정보
상류 원료
하류 제품
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