5-Chloro-2-methoxyphenylboronic acid

HCID 2735751

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Basic information

CAS: 89694-48-4
Standard SMILES: COc1ccc(Cl)cc1B(O)O
InChIKey: FMBVAOHFMSQDGT-UHFFFAOYSA-N
Molecular formula: C7H8BClO3
Average molar mass: 186.4 g/mol
Monoisotopic mass: 186.0255022

Names & identifiers

Preferred name: 5-Chloro-2-methoxyphenylboronic acid
IUPAC: (5-chloro-2-methoxyphenyl)boronic acid
English name: 5-Chloro-2-methoxyphenylboronic acid
Molecular formula: C7H8BClO3
Molecular weight: 186.4

Names & synonyms

5-Chloro-2-methoxyphenylboronic acid89694-48-4(5-chloro-2-methoxyphenyl)boronic acid5-Chloro-2-methoxybenzeneboronic AcidDTXSID90370921RefChem:534586DTXCID10321955618-292-9923-256-3MFCD013189662-METHOXY-5-CHLOROPHENYLBORONIC ACID5-chloro-2-methoxyphenyl boronic acid

Show more names

AKOS BRN-0073CHEMBRDG-BB 3200964RARECHEM AH PB 0263oro-2-methoxyphenyL5-Chloro-2-methoxyph5-Chloro-2-Methoxyphenylboroni5-Chloro-2-methoxyphenylboronic5-chloro-2-methoxyphenylboric acid5-Chloro-2-methoxyphenyboronic acid

Boronic acid, (5-chloro-2-methoxyphenyl)-4-CHLOROANISOLE-2-BORONIC ACIDSCHEMBL322537CS-D1034SBB052529(5-chloro-2-methoxyphenyl)boronicacid2-methoxy-5-chloro-phenylboronic acid5-chloro,2-methoxyphenyl boronic acid

Database identifiers

CAS: 89694-48-4
PubChem CID: 2735751
DTXSID: DTXSID90370921
EC Number: 618-292-9、923-256-3
Nikkaji: J2.042.081B

Properties

Computed structural properties

Topological polar surface area: 49.7 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 12
Formal charge: 0
Complexity: 145

Physicochemical properties

Melting point: 134 · 134-141 °C(lit.)
Boiling point: 360.2 · 360.2±52.0 °C(Predicted)
Density: 1.32 · 1.32±0.1 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
pka: 7.58 · 7.58±0.58(Predicted)
form: Crystalline Powder
color: White
InChI: InChI=1S/C7H8BClO3/c1-12-7-3-2-5(9)4-6(7)8(10)11/h2-4,10-11H,1H3
InChIKey: FMBVAOHFMSQDGT-UHFFFAOYSA-N
SMILES: B(C1=CC(Cl)=CC=C1OC)(O)O
CAS DataBase Reference: 89694 · 89694-48-4(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 335 · H335-H315-H319
Precautionary statements: 264 · P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36/37/39
WGK Germany: 3 · 3
HazardClass: IRRITANT
HS Code: 29163990 · 29163990

Safety & regulation

GHS classification

GHS Classification · 6 items

Warning

H315 (90.9%): Causes skin irritation [Warning Skin corrosion/irritation]

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

Aggregated GHS information provided per 11 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

Hazard information

Regulatory InformationStatus: Active Update: 27-04-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/24437

Hazard Classes and Categories · 2 items

Skin Irrit. 2 (90.9%)

Acute Tox. 4 (100%)

Safety data

wgk: 3
hs_code: 29163990
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36/37/39
hazard_class: IRRITANT
Hazard statements: H335-H315-H319
Precautionary statements: P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P261-P280a-P304+P340-P305+P351+P338-P405-P501a