Basic information
- Standard SMILES
O=Cc1ccccc1Cl- InChIKey
FPYUJUBAXZAQNL-UHFFFAOYSA-N- Molecular formula
- C7H5ClO
- Average molar mass
- 140.56 g/mol
- Monoisotopic mass
- 140.0028925
Names & identifiers
- Preferred name
- 2-Chlorobenzaldehyde
- IUPAC
- 2-chlorobenzaldehyde
- English name
- 2-Chlorobenzaldehyde
- Molecular formula
- C7H5ClO
- Molecular weight
- 140.57
Names & synonyms
Show more names
Database identifiers
- CAS
35913-09-8、89-98-5- PubChem CID
- 6996
- DTXSID
DTXSID5024764- ChEMBL
CHEMBL1547989- UNII
- QHR24X1LXK
- EC Number
- 201-956-3
- Nikkaji
- J38.179I
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 1
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 103
Physicochemical properties
- Melting point
- 9 · 9-11 °C (lit.)
- Boiling point
- 209 · 209-215 °C (lit.)
- Density
- 1.248 g/mL · 1.248 g/mL at 25 °C (lit.)
- vapor density
- 4.84 · 4.84 (vs air)
- vapor pressure
- 1.27 mm · 1.27 mm Hg ( 50 °C)
- refractive index
- 20 · n20/D 1.566(lit.)
- Flash point
- 190 °F · 190 °F
- storage temp.
- Store in RT
- solubility
- 1.8 g/l · 1.8g/l
- form
- Liquid
- color
- Clear colorless to light yellow
- PH
- 2.9 · 2.9 (H2O)(saturated aqueous solution)
- Odor
- Penetrating odor
- Water Solubility
- 0.1 · 0.1-0.5 g/100 mL at 24 ºC
- Sensitive
- Air Sensitive
- BRN
- 385877 · 385877
- Stability
- Stable. Combustible. Incompatible with strong oxidizing agents, strong bases, iron, strong reducing agents. Moisture and light-sensitive.
- InChI
- 1S/C7H5ClO/c8-7-4-2-1-3-6(7)5-9/h1-5H
- InChIKey
- FPYUJUBAXZAQNL-UHFFFAOYSA-N
- SMILES
- [H]C(=O)c1ccccc1Cl
- LogP
- 2.44 at · 2.44 at 25℃
- CAS DataBase Reference
- 89 · 89-98-5(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 24 X1LXK · QHR24X1LXK
- NIST Chemistry Reference
- 2 · Benzaldehyde, 2-chloro-(89-98-5)
- EPA Substance Registry System
- 2 · 2-Chlorobenzaldehyde (89-98-5)
- UNSPSC Code
- 12352114 · 12352114
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 5 · GHS05
- Signal word
- Danger
- Hazard statements
- 314 · H314
- Precautionary statements
- 280 · P280-P301+P330+P331-P303+P361+P353-P304+P340+P310-P305+P351+P338-P363
- PPE
- Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
- Hazard Codes
- C,Xi
- Risk Statements
- 34 · 34
- Safety Statements
- 26 · 26-45
- RIDADR
- 3265 · UN 3265 8/PG 3
- WGK Germany
- 1 · 1
- RTECS
- 5075000 · CU5075000
- F
- 8 · 8-9-23
- Autoignition Temperature
- 746 °F · 746 °F
- Hazard Note
- Irritant
- TSCA
- TSCA listed
- HazardClass
- 8 · 8
- PackingGroup
- III
- HS Code
- 29130000 · 29130000
- Storage Class
- 8 A · 8A - Combustible corrosive hazardous materials
- Hazard Classifications
- 1 Skin · Eye Dam. 1Skin Corr. 1BSkin Sens. 1
- Hazardous Substances Data
- 89 · 89-98-5(Hazardous Substances Data)
- Toxicity
- 50 orally · LD50 orally in Rabbit: 2160 mg/kg
- REACH Registrations
- Active
- Limited Quantities
- 5 L · 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Safety & regulation
Safety data
- F
- 8-9-23
- PPE
- Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
- wgk
- 1
- tsca
- TSCA listed
- rtecs
- CU5075000
- ridadr
- UN 3265 8/PG 3
- hs_code
- 29130000
- Toxicity
- LD50 orally in Rabbit: 2160 mg/kg
- risk_code
- 34
- Signal word
- Danger
- Symbol(GHS)
- GHS05
- hazard_code
- C,Xi
- hazard_note
- Irritant
- safety_code
- 26-45
- hazard_class
- 8
- Storage Class
- 8A - Combustible corrosive hazardous materials
- packing_group
- III
- Hazard statements
- H314
- Limited Quantities
- 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
- REACH Registrations
- Active
- Hazard Classifications
- Eye Dam. 1Skin Corr. 1BSkin Sens. 1
- Autoignition Temperature
- 746 °F
- Precautionary statements
- P280-P301+P330+P331-P303+P361+P353-P304+P340+P310-P305+P351+P338-P363
- Hazardous Substances Data
- 89-98-5(Hazardous Substances Data)
Chemistry & industry
Applications
Uses2-Chlorobenzaldehyde has been used in generation of small focused library of diversely functionalized dihydropyrimidine derivatives via one-pot three-component Biginelli cyclocondensation of β-ketoesters, aldehydes and thioureas.
Uses2-Chlorobenzaldehyde can be used to make alcohols, acids, and dyes; used in the rubber, tanning, and paper industries; used as an intermediate for optical brighteners, agricultural chemicals, and pharmaceuticals.It can also be used to prepare triphenyl methane and related dyes, organic intermediate.
General Description2-chlorobenzaldehyde is a clear colorless to yellowish liquid. (NTP, 1992)
Preparation methods
Preparation2-Chlorobenzaldehyde is produced mainly by chlorination of 2-chlorotoluene to form 2-chlorobenzal chloride, which is then subjected to acid hydrolysis. Metal salts, such as iron(III) chloride, are used as catalysts. The hydrolysis can also be accomplished using formic acid without a catalyst.2-Chlorobenzaldehyde can also be produced by oxidation of 2-chlorobenzyl chloride with N-oxides of tertiary amines or with dilute nitric acid.https://pubchem.ncbi.nlm.nih.gov/compound/2-Chlorobenzaldehyde
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers50 total
Related reactions
Linked notes
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