1,3-Benzenediacetonitrile

HCID 69375CAS 626-22-2

기본 정보

표준 SMILES: N#CCc1cccc(CC#N)c1
InChIKey: GRPFZJNUYXIVSL-UHFFFAOYSA-N
분자식: C10H8N2
평균 분자량: 156.18 g/mol
단동위원소 질량: 156.06874826

이름 및 식별자

우선 이름: 1,3-Benzenediacetonitrile
IUPAC: 2-[3-(cyanomethyl)phenyl]acetonitrile
영어명: 1,3-Phenylenediacetonitrile
분자식: C10H8N2
분자량: 156.18

이름 및 동의어

1,3-Phenylenediacetonitrile626-22-21,3-Benzenediacetonitrilem-PhenylenediacetonitrileAcetonitrile, m-phenylenedi-BRN 3240670EINECS 210-936-3P3W7U10SP7M-PHENYLENEBISACETONITRILENSC-77095UNII-P3W7U10SP7DTXSID10211645

이름 더 보기

M-XYLYLENE CYANIDEM-XYLYLENE DICYANIDE1,3-XylylenedicyanideM-BENZENEDIACETONITRILEm-Xylylenedicyanide,97%1,3 - Benzene dicyanidem-Xylylene dicyanide,99%M-PHENYLENDIACETONITRILE

(3-Cyanomethyl-phenyl)-acetonitrileRefChem:72419DTXCID401341361,3-Benzenediacetonitrile (9CI)3-09-00-04294 (Beilstein Handbook Reference)GRPFZJNUYXIVSL-UHFFFAOYSA-NInChI=1/C10H8N2/c11-6-4-9-2-1-3-10(8-9)5-7-12/h1-3,8H,4-5H2,2'-(1,3-Phenylene)diacetonitrile

데이터베이스 식별자

CAS: 626-22-2
PubChem CID: 69375
DTXSID: DTXSID10211645
UNII: P3W7U10SP7
EC Number: 210-936-3
Nikkaji: J55.007H

물성

구조 계산 물성

XLogP: 1.3
극성 표면적: 47.6 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 2
무거운 원자 수: 12
형식 전하: 0
복잡도: 203

물리화학적 성질

녹는점: 32 · 32-35 °C (lit.)
끓는 점: 170 °C/25 · 170 °C/25 mmHg (lit.)
밀도: 1.1566 · 1.1566 (rough estimate)
굴절률: 1.6057 · 1.6057 (estimate)
인화점: 230 °F · >230 °F
저장 조건: Store at room temperature
물리적 상태: powder to lump to clear liquid
색상: White or Colorless to Light yellow
수용성: 불용성
BRN: 3240670 · 3240670
InChI: 1S/C10H8N2/c11-6-4-9-2-1-3-10(8-9)5-7-12/h1-3,8H,4-5H2
InChIKey: GRPFZJNUYXIVSL-UHFFFAOYSA-N
SMILES: N#CCc1cccc(CC#N)c1
NIST: 1 · 1,3-Benzenediacetonitrile(626-22-2)

화학적 성질

WHITE ADHERING CRYSTALS

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H301 (11.1%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, 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 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory Information1,3-Phenylenediacetonitrile: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesAcute Tox. 3 (11.1%)

안전 데이터

wgk: 3
rtecs: AM1780000
ridadr: 3439
HS 번호: 29269095
risk_code: 20/21/22-36/37/38
hazard_code: Xn
safety_code: 26-37/39-24/25-36
포장분류: III
위험 등급: 6.1
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids