2,6-Dimethylbenzonitrile

HCID 81057CAS 6575-13-9

기본 정보

표준 SMILES: Cc1cccc(C)c1C#N
InChIKey: QSACPWSIIRFHHR-UHFFFAOYSA-N
분자식: C9H9N
평균 분자량: 131.17 g/mol
단동위원소 질량: 131.07349929

이름 및 식별자

우선 이름: 2,6-Dimethylbenzonitrile
IUPAC: 2,6-dimethylbenzonitrile
영어명: 2,6-DIMETHYLBENZONITRILE
분자식: C9H9N
분자량: 131.17

이름 및 동의어

2,6-Dimethylbenzonitrile6575-13-9Benzonitrile, 2,6-dimethyl-UNII-1ZH37S5B0Z1ZH37S5B0ZEINECS 229-503-5NSC 98304NSC-98304DTXSID20215957RefChem:83307DTXCID50138448229-503-5

이름 더 보기

2,6-Dimethylbenzoniitrile2,6-Dimethylbenzonitrile,99%Carbonitrile 2,6-dimethylphenoxy

InChI=1/C9H9N/c1-7-4-3-5-8(2)9(7)6-10/h3-5H,1-2HQSACPWSIIRFHHR-UHFFFAOYSA-NMFCD000371662,6-dimethylbenzenecarbonitrile2-Cyano-m-xyleneNSC983042.6-DimethylbenzonitrileNCIOpen2_001819

데이터베이스 식별자

CAS: 6575-13-9
PubChem CID: 81057
DTXSID: DTXSID20215957
UNII: 1ZH37S5B0Z
EC Number: 229-503-5
Nikkaji: J225.199J

물성

구조 계산 물성

XLogP: 2.4
극성 표면적: 23.8 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 1
회전 가능 결합 수: 0
무거운 원자 수: 10
형식 전하: 0
복잡도: 143

실험 및 물리화학적 성질

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

물리화학적 성질

녹는점: 88 · 88-91 °C
끓는 점: 93 °C/10mmHg · 93°C/10mmHg(lit.)
밀도: 1.0111 · 1.0111 (estimate)
굴절률: 1.525 · 1.5250 (estimate)
저장 조건: Sealed in dry,Room Temperature
물리적 상태: 결정성 분말
색상: 베이지색
BRN: 1932523 · 1932523
InChI: InChI=1S/C9H9N/c1-7-4-3-5-8(2)9(7)6-10/h3-5H,1-2H3
InChIKey: QSACPWSIIRFHHR-UHFFFAOYSA-N
SMILES: C(#N)C1=C(C)C=CC=C1C

화학적 성질

beige crystalline powder

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302+H312+H332 (16.7%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 6 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (100%)

안전 데이터

ridadr: 3439
HS 번호: 29269095
risk_code: 20/21/22
hazard_code: Xn,Xi
safety_code: 36/37/39-26
포장분류: III
위험 등급: 6.1
위험 참고 사항: Harmful

화학 및 산업

응용 분야

용도The presence of the cyano group imparts notable chemical reactivity, making 2,6-DIMETHYLBENZONITRILE useful in various organic synthesis applications, including the production of pharmaceuticals and agrochemicals.