CAS 3839-22-3 2-Cyanobenzoic acid (HCID 138061)

이름 및 식별자

우선 이름: 2-Cyanobenzoic acid
IUPAC: 2-cyanobenzoic acid
영어명: 2-Cyanobenzoic acid
분자식: C8H5NO2
분자량: 147.13

이름 및 동의어

2-Cyanobenzoic acid3839-22-3DTXSID70191732NSC 193443RefChem:470721DTXCID10114223675-699-4o-Cyanobenzoic acidBenzoic acid, 2-cyano-2-CARBOXYBENZONITRILEMFCD00045796Cyanobenzoic acid

이름 더 보기

RARECHEM AL BE 06982-Cyanobenzoic acid,97%2-Cyanobenzoic acid, 95% 1GR

NSC-1934432-CyanobenzoicAcido-Carboxybenzonitrile2-carboxy-benzonitrileTIMTEC-BB SBB008461Benzoic acid, 2-cyano- (9CI)2-cyano-benzoic acid2-Cyanobenzoic acid #

데이터베이스 식별자

CAS: 3839-22-3
PubChem CID: 138061
DTXSID: DTXSID70191732
UNII: 66C522DC4Q
EC Number: 675-699-4
Nikkaji: J79.864I

물성

구조 계산 물성

XLogP: 1.2
극성 표면적: 61.1 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 1
무거운 원자 수: 11
형식 전하: 0
복잡도: 203

물리화학적 성질

녹는점: 212 °C · 212 °C (lit.)
끓는 점: 341.9 · 341.9±25.0 °C(Predicted)
밀도: 1.32 · 1.32±0.1 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
용해도: DMSO(적게), 메탄올(약간)에 용해됨
물리적 상태: 액체 또는 저융점 고체
산도 계수 (pKa): 1 · pK1:3.14 (25°C)
색상: 무색 내지 담황색 또는 백색 내지 연황색의 투명한
InChI: InChI=1S/C8H5NO2/c9-5-6-3-1-2-4-7(6)8(10)11/h1-4H,(H,10,11)
InChIKey: DTNSDCJFTHMDAK-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=CC=C1C#N

화학적 성질

Off-white needles

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H302+H312+H332 (11.1%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]；H302 (77.8%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (33.3%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (33.3%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (88.9%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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 9 reports by companies from 6 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

Hazard Classes and CategoriesAcute Tox. 4 (77.8%)；Acute Tox. 4 (33.3%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；Acute Tox. 4 (33.3%)；STOT SE 3 (88.9%)

안전 데이터

wgk: 3
ridadr: 3439
HS 번호: 29269090
risk_code: 20/21/22-36/37/38
hazard_code: Xi,Xn
safety_code: 26-36/37/39-36
포장분류: III
위험 등급: 6.1
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 2건

용도2-Cyanobenzoic acid has been used as reactant in the synthesis of T-box riboswitch antiterminator RNA-binding oxazolidinone derivatives, Benzoate modified β-cyclodextrin derivatives and Pyrrolo[1,2-f]triazines for use as JAK2 inhibitors. As a reactant involved in decarboxylation, decarboxylative halogenation and protodecarboxylation.

일반 설명2-Cyanobenzoic acid can be prepared from phthalic anhydride. Mass spectrophotometry, NMR, IR are extremely useful techniques to determine the ring-chain tautomeric equilibrium of 2-cyanobenzoic acid in all three phases. The standard (p° = 0.1MPa) molar enthalpy of formation of 2-cyanobenzoic acid is -(150.7 ± 2.0) kJ.mol-1.