3-Chloro-4-hydroxybenzaldehyde

HCID 17022

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Basic information

CAS: 2420-16-8
Standard SMILES: O=Cc1ccc(O)c(Cl)c1
InChIKey: VGSOCYWCRMXQAB-UHFFFAOYSA-N
Molecular formula: C7H5ClO2
Average molar mass: 156.56 g/mol
Monoisotopic mass: 155.9978071

Names & identifiers

Preferred name: 3-Chloro-4-hydroxybenzaldehyde
IUPAC: 3-chloro-4-hydroxybenzaldehyde
English name: 3-Chloro-4-hydroxybenzaldehyde
Molecular formula: C7H5ClO2
Molecular weight: 156.57

Names & synonyms

3-CHLORO-4-HYDROXYBENZALDEHYDE2420-16-8NSC 85482VGSOCYWCRMXQAB-UHFFFAOYSA-DTXSID20178896RefChem:93431DTXCID80101387Benzaldehyde, 3-chloro-4-hydroxy-(8CI)Benzaldehyde, 3-chloro-4-hydroxy-(8CI)(9CI)607-340-4InChI=1/C7H5ClO2/c8-6-3-5(4-9)1-2-7(6)10/h1-4,10HVGSOCYWCRMXQAB-UHFFFAOYSA-N

Show more names

AKOS B028967TIMTEC-BB SBB005887TIMTEC-BB SBB0040143-CHLORO-4-HYROXYBENZALDEHYDE3-Chloro-4-hydroxybenzaldehyde >3-Chloro-4-hydroxybenzaldehyde 98%3-Chloro-4-hydroxybenzaldehyde, 98%,3-Chloro-4-hydroxybenzaldehyde, 99+%

Benzaldehyde, 3-chloro-4-hydroxy-MFCD000169813-chloro-4-hydroxy-benzaldehyde4-hydroxy-3-chlorobenzaldehydeNSC85482NCIOpen2_001178Benzaldehyde, 3-chloro-4-hydroxy- (8CI)(9CI)3-chlor-4-hydroxybenzaldehyde

Database identifiers

CAS: 2420-16-8
PubChem CID: 17022
DTXSID: DTXSID20178896
EC Number: 607-340-4
Nikkaji: J1.353.821B

Properties

Computed structural properties

XLogP: 1.9
Topological polar surface area: 37.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 10
Formal charge: 0
Complexity: 127

Physicochemical properties

Melting point: 133 · 133-137 °C (lit.)
Boiling point: 150 °C · 150 °C / 14mmHg
Density: 1.2683 · 1.2683 (rough estimate)
refractive index: 1.5812 · 1.5812 (estimate)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
form: powder to crystal
pka: 6.3 · 6.30±0.18(Predicted)
color: White to Light yellow to Light orange
Sensitive: Air Sensitive
InChI: InChI=1S/C7H5ClO2/c8-6-3-5(4-9)1-2-7(6)10/h1-4,10H
InChIKey: VGSOCYWCRMXQAB-UHFFFAOYSA-N
SMILES: C(=O)C1=CC=C(O)C(Cl)=C1
CAS DataBase Reference: 2420 · 2420-16-8(CAS DataBase Reference)
NIST Chemistry Reference: 3 · 3-Chloro-4-hydroxybenzaldehyde(2420-16-8)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 5 · GHS05,GHS07
Signal word: Danger
Hazard statements: 302 · H302-H315-H317-H318-H335
Precautionary statements: 280 · P280-P301+P312+P330-P302+P352-P305+P351+P338+P310
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Faceshields, Gloves
Hazard Codes: Xn,Xi
Risk Statements: 36 · 36/37/38-43-41-37/38-22-20/21/22
Safety Statements: 26 · 26-37/39-36/37/39-36-37
WGK Germany: 3 · 3
Hazard Note: Irritant/Air Sensitive
HS Code: 29130000 · 29130000
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 OralEye · Acute Tox. 4 OralEye Dam. 1Skin Irrit. 2Skin Sens. 1STOT SE 3

Safety & regulation

Safety data

PPE: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
wgk: 3
hs_code: 29130000
risk_code: 36/37/38-43-41-37/38-22-20/21/22
Signal word: Danger
Symbol(GHS): GHS05,GHS07
hazard_code: Xn,Xi
hazard_note: Irritant/Air Sensitive
safety_code: 26-37/39-36/37/39-36-37
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H302-H315-H317-H318-H335
Hazard Classifications: Acute Tox. 4 OralEye Dam. 1Skin Irrit. 2Skin Sens. 1STOT SE 3
Precautionary statements: P280-P301+P312+P330-P302+P352-P305+P351+P338+P310

Chemistry & industry

Applications

Uses3-Chloro-4-hydroxybenzaldehyde serves as a precursor in the nitro-aldol synthesis of 3-chloro-4-hydroxynitrostyrene, where refluxing with nitromethane and ammonium acetate yields the product[6].