3-카르복시페닐이소티오시아네이트

Benzoic acid, 3-isothiocyanato-

HCID 75046CAS 2131-63-7

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: O=C(O)c1cccc(N=C=S)c1
InChIKey: PJRBPKOOGLKPFB-UHFFFAOYSA-N
분자식: C8H5NO2S
평균 분자량: 179.2 g/mol
단동위원소 질량: 179.00409958

이름 및 식별자

우선 이름: Benzoic acid, 3-isothiocyanato-
IUPAC: 3-isothiocyanatobenzoic acid
현지명: 3-카르복시페닐이소티오시아네이트
영어명: 3-Carboxyphenyl isothiocyanate
분자식: C8H5NO2S
분자량: 179.2

이름 및 동의어

3-Isothiocyanatobenzoic acid2131-63-7Benzoic acid, 3-isothiocyanato-DTXSID00175580NSC 53162RefChem:118406DTXCID8098071671-009-0PJRBPKOOGLKPFB-UHFFFAOYSA-N3-Carboxyphenyl isothiocyanate3-CarboxyphenylisothiocyanateMFCD00041367

이름 더 보기

3-카르복시페닐이소티오시아네이트RARECHEM AL BO 04393-Carboxyphenyl isothiocyate3-Carboxyphenyl isothiocyanate-97%

NSC53162m-carboxyphenyl isothiocyanateSCHEMBL6873023-Isothiocyanatobenzoic acid #ALBB-000195NSC-53162SBB028494AKOS002657883

데이터베이스 식별자

CAS: 2131-63-7
PubChem CID: 75046
DTXSID: DTXSID00175580
EC Number: 671-009-0
Nikkaji: J265.475J

물성

구조 계산 물성

XLogP: 3
극성 표면적: 81.8 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 4
회전 가능 결합 수: 2
무거운 원자 수: 12
형식 전하: 0
복잡도: 223

물리화학적 성질

녹는점: 165 °C · 165 °C
끓는 점: 381.2 · 381.2±25.0 °C(Predicted)
밀도: 1.3522 · 1.3522 (rough estimate)
굴절률: 1.637 · 1.6370 (estimate)
산도 계수 (pKa): 3.72 · 3.72±0.10(Predicted)
수용성: 100.4 mg/L · 100.4mg/L(25℃)
BRN: 2209003 · 2209003

안전 및 규제

GHS 분류

GHS Classification · 5건

Danger

H302 (85.7%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (85.7%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H314 (57.1%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]；H315 (14.3%): Causes skin irritation [Warning Skin corrosion/irritation]；H318 (28.6%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H319 (14.3%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (85.7%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H334 (28.6%): May cause allergy or asthma symptoms or breathing difficulties if inhaled [Danger Sensitization, respiratory]；H335 (14.3%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P233, P260, P261, P264, P264+P265, P270, P271, P280, P284, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P342+P316, P362+P364, P363, P403, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 7 reports by companies from 3 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 (85.7%)；Acute Tox. 4 (85.7%)；Skin Irrit. 2 (14.3%)；Eye Dam. 1 (28.6%)；Eye Irrit. 2 (14.3%)；Acute Tox. 4 (85.7%)；Resp. Sens. 1 (28.6%)；STOT SE 3 (14.3%)