CAS 102714-71-6 4,5-Dimethoxy-2-nitrobenzonitrile (HCID 1511288)

기본 정보

CAS: 102714-71-6
표준 SMILES: COc1cc(C#N)c([N+](=O)[O-])cc1OC
InChIKey: NQSQQGDTYKGCOT-UHFFFAOYSA-N
분자식: C9H8N2O4
평균 분자량: 208.17 g/mol
단동위원소 질량: 208.04840674

이름 및 식별자

우선 이름: 4,5-Dimethoxy-2-nitrobenzonitrile
IUPAC: 4,5-dimethoxy-2-nitrobenzonitrile
현지명: 4,5-다이메톡시-2-니트로벤조니트릴
영어명: 4,5-DIMETHOXY-2-NITROBENZONITRILE
분자식: C9H8N2O4
분자량: 208.17

이름 및 동의어

4,5-Dimethoxy-2-nitrobenzonitrile102714-71-6DTXSID70363674RefChem:507795DTXCID10314721625-688-5Benzonitrile, 4,5-dimethoxy-2-nitro-6-Nitroveratronitrile4,5-Dimethoxy-2-nitro-benzonitrileMFCD000175644,5-dimethoxy-2-nitrobenzenecarbonitrile1-Cyano-4,5-dimethoxy-2-nitrobenzene

이름 더 보기

4,5-다이메톡시-2-니트로벤조니트릴AKOS BBS-00002618Dimethoxy-2-nitrobenzonitrile4,5-Dimethoxy-2-nitrobenzontrile4,5-Dimethoxy-2-nitrobenzonitrile>1-CYANO-4,5-DIMETHOXY-2-NITROBENZENE4,5-Dimethoxy-2-nitrobenzonitrile98%

2-nitro-4,5-dimethoxybenzonitrileSCHEMBL27732084,5-dimethoxy-2-nitro benzonitrileSBB039884STK741345AKOS000271460AC-9277FN66887

데이터베이스 식별자

CAS: 102714-71-6
PubChem CID: 1511288
DTXSID: DTXSID70363674
EC Number: 625-688-5
Nikkaji: J3.460.521A

물성

구조 계산 물성

XLogP: 1.4
극성 표면적: 88.1 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 5
회전 가능 결합 수: 2
무거운 원자 수: 15
형식 전하: 0
복잡도: 280

물리화학적 성질

녹는점: 164 · 164-168 °C(lit.)
끓는 점: 398.6 · 398.6±42.0 °C(Predicted)
밀도: 1.32 · 1.32±0.1 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
물리적 상태: powder to crystal
색상: Light yellow to Amber to Dark green
InChI: 1S/C9H8N2O4/c1-14-8-3-6(5-10)7(11(12)13)4-9(8)15-2/h3-4H,1-2H3
InChIKey: NQSQQGDTYKGCOT-UHFFFAOYSA-N
SMILES: COc1cc(C#N)c(cc1OC)[N+]([O-])=O

화학적 성질

white to light yellow crystal powder

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (95.1%): Harmful if swallowed [Warning Acute toxicity, oral]

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 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (95.1%)

안전 데이터

wgk: 3
ridadr: UN 3439 6.1/PG III
HS 번호: 29269090
risk_code: 20/21/22-36/37/38
hazard_code: Xn,Xi
safety_code: 26-37/39
포장분류: III
위험 등급: IRRITANT, IRRITANT-HARMFUL
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids